RMG Output

Species (153)

Index

Thermo
H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)

Structure

Label

SMILES

MW
(g/mol)

-1.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-0.00	45.79	6.96	7.07	7.81	8.31
Thermo library: primaryThermoLibrary

N#N

28.01

-1.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-0.00	34.97	4.97	4.97	4.97	4.97
Thermo library: primaryThermoLibrary

[Ne]

20.18

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-142.33	85.21	25.82	33.16	41.85	44.72
Thermo library: 2-BTP_G4

2-BTP(1)

C=C(Br)C(F)(F)F

174.95

H298	S298	Cp300	Cp500	Cp1000	Cp1500
8.86	43.96	6.95	6.95	7.24	7.72
Thermo library: primaryThermoLibrary

OH(2)

[OH]

17.01

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-17.81	44.47	8.60	10.94	17.01	20.50
Thermo library: primaryThermoLibrary

CH4(3)

16.04

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-0.00	49.02	7.02	7.43	8.35	8.73
Thermo library: primaryThermoLibrary

O2(4)

[O][O]

32.00

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-57.80	45.08	8.04	8.39	9.77	11.02
Thermo library: primaryThermoLibrary

H2O(5)

18.02

H298	S298	Cp300	Cp500	Cp1000	Cp1500
171.34	35.58	4.97	4.97	4.97	4.97
Thermo library: primaryThermoLibrary

C(6)

[C]

12.01

H298	S298	Cp300	Cp500	Cp1000	Cp1500
142.40	43.74	6.97	7.03	7.71	8.57
Thermo library: FFCM1(-)

CH(7)

[CH]

13.02

132.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-67.85	90.32	27.82	34.42	42.09	44.17
Thermo group additivity estimation: group(CsBrCCH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + group(CsJ2_singlet-CsH)

S(132)

[CH]C(Br)C(F)(F)F

174.95

136.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-255.97	147.81	50.77	65.86	84.18	90.61
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(CsBrCsCsH) + group(CsBrCsCsH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + radical(Csj(Cs- CsHH)(Cs-F1sF1sF1s)(Br1s)) + radical(Csj(Cs-CsHH)(Cs-F1sF1sF1s)(Br1s))

S(136)

FC(F)(F)[C](Br)CC[C](Br)C(F)(F)F

349.89

137.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-255.33	144.81	52.72	67.55	85.44	91.22
Thermo group additivity estimation: group(CsBrCCC) + group(Cs-CsCsHH) + group(CsBrCsCsH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + group(Cs-CsHHH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + radical(Csj(Cs-CsHH)(Cs-F1sF1sF1s)(Br1s)) + radical(Cs_P)

S(137)

[CH2]C(Br)(C[C](Br)C(F)(F)F)C(F)(F)F

349.89

92.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-8.57	47.49	6.97	7.04	7.73	8.29
Thermo library: primaryThermoLibrary

HBR(92)

80.91

157.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
22.54	49.02	7.02	7.43	8.35	8.73
Thermo library: primaryThermoLibrary

O2(157)

O=O

32.00

84.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-100.97	72.20	20.44	26.60	32.79	34.85
Thermo library: CHOF_G4

CF3CCH(84)

C#CC(F)(F)F

94.04

90.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
26.73	41.83	4.97	4.97	5.11	5.32
Thermo library: primaryThermoLibrary

BR(90)

[Br]

79.90

45.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-112.74	63.22	11.87	15.12	18.26	19.10
Thermo library: CHOF_G4

CF3(45)

F[C](F)F

69.01

186.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-275.57	130.07	47.80	62.37	79.47	85.45
Thermo group additivity estimation: group(CsBrCsCsH) + group(Cs-(Cds-Cds)CsHH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + group(CsCdFFF) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + radical(CsBr1sCsCs)

S(186)

C=C(C[C](Br)C(F)(F)F)C(F)(F)F

269.99

317.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-266.21	119.27	46.45	63.08	80.95	87.01
Thermo group additivity estimation: group(Cs-CsCsCsCs) + group(CsBrCCC) + group(Cs-CsCsHH) + group(CsCsFFF) + group(Cs-CsHHH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + ring(Cs-Cs-Cs(Br)(C)) + radical(Neopentyl)

S(317)

[CH2]C1(C(F)(F)F)CC1(Br)C(F)(F)F

269.99

311.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-273.53	125.44	48.89	63.24	80.39	86.01
Thermo group additivity estimation: group(CsBrCCC) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + group(Cs-CsHHH) + group(CsCdFFF) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + radical(Cs_P)

S(311)

[CH2]C(Br)(C(=C)C(F)(F)F)C(F)(F)F

269.99

362.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-294.25	104.12	42.01	57.89	76.36	83.06
Thermo library: 2-BTP_G4

S(362)

C=C(C(=C)C(F)(F)F)C(F)(F)F

190.09

129.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
72.96	66.81	12.96	16.31	20.78	22.78
Thermo library: CHOBr_G4

S(129)

C=[C]Br

105.94

172.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-314.00	127.71	48.98	65.15	85.44	92.86
Thermo group additivity estimation: group(CsBrCCC) + group(CsBrCCC) + group(Cs- CsCsHH) + group(Cs-CsCsHH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + longDistanceInteraction_cyclic(Cs(Br)-Cs(Br)) + longDistanceInteraction_cyclic(Cs(Br)-Cs(Br)) + ring(Cs(Br)-Cs-Cs-Cs)

S(172)

FC(F)(F)C1(Br)CCC1(Br)C(F)(F)F

349.89

164.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-86.19	97.41	27.93	34.07	41.42	43.77
Thermo library: CHOFBr_G4 + radical(CsBr1sCsCs) + radical(Csj(Cs-Br1sCsH)(H)(H))

S(164)

[CH2][C](Br)C(F)(F)F

174.95

43.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-46.23	57.51	9.32	11.11	12.96	13.45
Thermo library: halogens

CF2(43)

F[C]F

50.01

19.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
35.06	46.36	9.20	10.75	14.09	16.25
Thermo library: FFCM1(-)

CH3(19)

[CH3]

15.03

379.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-282.95	112.03	43.28	57.93	74.44	80.54
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(CsCsFFF) + group(CsCdFFF) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + group(Cdd-CdsCds)

S(379)

C=C=C(CC(F)(F)F)C(F)(F)F

190.09

125.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-26.90	70.28	15.40	20.24	26.03	28.34
Thermo library: CHOFBr_G4

S(125)

C=C(F)Br

124.94

H298	S298	Cp300	Cp500	Cp1000	Cp1500
59.57	38.49	4.97	4.97	4.97	4.97
Thermo library: primaryThermoLibrary

O(9)

[O]

16.00

13.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
2.94	54.75	8.35	9.47	11.38	12.48
Thermo library: FFCM1(-)

HO2(13)

[O]O

33.01

479.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
0.11	73.16	16.65	20.94	26.19	28.22
Thermo library: CHOBr_G4

S(479)

[CH2]C(=O)Br

121.94

28.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-11.61	60.09	12.40	15.68	20.25	22.49
Thermo library: FFCM1(-)

CH2CO(28)

C=C=O

42.04

380.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-285.19	105.33	40.49	56.33	75.94	83.10
Thermo library: 2-BTP_G4

S(380)

FC(F)(F)C1=C(C(F)(F)F)CC1

190.09

144.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-126.00	101.97	30.64	38.42	47.72	50.39
Thermo library: CHOFBr_G4

S(144)

FC(F)(F)[C](Br)CBr

254.85

333.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-306.58	137.42	56.67	73.55	91.91	97.63
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(CsBrCCO) + group(Cs-(Cds-Cds)CsHH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + group(CsCdFFF) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + radical(ROOJ)

S(333)

C=C(CC(Br)(O[O])C(F)(F)F)C(F)(F)F

301.99

448.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
2.85	62.03	12.52	16.76	23.70	26.92
Thermo library: FFCM1(-)

CH3O2(448)

CO[O]

47.03

213.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-56.02	76.25	20.97	26.20	32.34	34.29
Thermo library: CHOF_G4

C3HF3(213)

[C]=CC(F)(F)F

94.04

145.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
26.10	65.92	12.42	12.41	11.99	12.57
Thermo library: halogens

BrO2(145)

[O]OBr

111.90

42.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-166.46	62.01	12.15	16.44	21.66	23.58
Thermo library: CHOF_G4

CHF3(42)

FC(F)F

70.01

389.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
75.47	67.59	13.40	16.86	21.00	22.82
Thermo library: CHOBr_G4

S(389)

[CH]=CBr

105.94

127.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-90.38	77.79	21.55	27.90	35.95	38.86
Thermo library: CHOF_G4

S(127)

C=[C]C(F)(F)F

95.04

H298	S298	Cp300	Cp500	Cp1000	Cp1500
52.10	27.42	4.97	4.97	4.97	4.97
Thermo library: primaryThermoLibrary

H(8)

[H]

1.01

23.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
54.54	48.01	10.55	13.08	16.23	18.14
Thermo library: FFCM1(-)

C2H2(23)

C#C

26.04

830.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-156.81	83.76	24.11	31.99	41.34	44.52
Thermo library: CHOF_G4

S(830)

[CH2]C(=O)C(F)(F)F

111.04

461.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-8.41	58.74	10.19	13.42	18.84	21.62
Thermo library: CHOBr_G4

CBr(461)

CBr

94.94

130.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-83.69	87.36	25.95	31.93	38.43	40.22
Thermo library: 2-BTP_G4

S(130)

[CH]=C(Br)C(F)(F)F

173.94

140.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-132.32	98.57	25.78	33.60	44.45	48.44
Thermo library: CHOFBr_G4

S(140)

C[C](Br)C(F)(F)F

175.96

10.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
0.00	31.23	6.92	6.97	7.22	7.72
Thermo library: primaryThermoLibrary

H2(10)

[H][H]

2.02

404.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-153.42	75.76	19.00	23.72	28.52	29.67
Thermo library: CHOF_G4

CF3O2(404)

[O]OC(F)(F)F

101.00

162.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-132.89	87.70	27.80	37.05	47.53	51.20
Thermo library: 2-BTP_G4

S(162)

C=C(O[O])C(F)(F)F

127.04

832.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-125.86	87.67	29.36	38.04	48.15	51.36
Thermo library: 2-BTP_G4

S(832)

[CH2]C1(C(F)(F)F)OO1

127.04

161.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-168.94	89.62	27.87	37.08	47.63	51.27
Thermo library: 2-BTP_G4

S(161)

FC(F)(F)C1(Br)CO1

190.95

200.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-111.27	99.92	29.64	38.14	48.35	51.80
Thermo library: 2-BTP_G4

S(200)

[O]C[C](Br)C(F)(F)F

190.95

38.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-65.11	41.50	6.96	6.98	7.20	7.71
Thermo library: primaryThermoLibrary

HF(38)

20.01

410.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-294.19	115.60	38.18	49.12	61.57	65.68
Thermo group additivity estimation: group(Cs-CsCsHH) + group(CsBrCsCsH) + group(CsCsFFF) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + radical(Csj(Cs- CsHH)(Cs-F1sF1sF1s)(Br1s))

S(410)

FC(F)(F)C[C](Br)C(F)(F)F

243.95

1423.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-326.77	122.82	48.24	60.98	74.30	77.70
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(CsBrCCO) + group(Cs-CsCsHH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + group(CsCsFFF) + radical(ROOJ)

S(1423)

[O]OC(Br)(CC(F)(F)F)C(F)(F)F

275.95

1108.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-292.03	114.60	39.25	50.71	62.38	66.29
Thermo group additivity estimation: group(CsBrCsCsH) + group(Cs-CsCsHH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + group(CsCsFFF) + radical(Csj(Cs-Br1sCsH)(Cs-F1sF1sF1s)(H))

S(1108)

FC(F)(F)[CH]C(Br)C(F)(F)F

243.95

1465.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-309.66	96.56	33.87	44.70	56.61	60.82
Thermo library: CHOF_G4

S(1465)

FC(F)(F)C=CC(F)(F)F

164.05

625.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
38.99	62.75	13.11	16.83	21.04	22.74
Thermo library: DFT_QCI_thermo

C2H2O(625)

[CH]=C[O]

42.04

463.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-137.77	102.74	32.03	42.10	56.73	62.60
Thermo library: CHOFBr_G4

S(463)

CC[C](Br)C(F)(F)F

189.98

1576.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-165.34	106.12	39.70	52.83	69.78	76.71
Thermo library: 2-BTP_G4

S(1576)

CCC(Br)(O[O])C(F)(F)F

221.98

453.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
39.66	63.33	11.34	13.02	15.78	17.28
Thermo library: CHOBr_G4

CH2Br(453)

[CH2]Br

93.93

31.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-20.04	54.78	12.60	18.58	29.32	34.71
Thermo library: FFCM1(-)

C2H6(31)

30.07

143.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-119.13	99.47	32.98	40.22	49.02	51.74
Thermo library: 2-BTP_G4

S(143)

[CH2]C(Br)(Br)C(F)(F)F

254.85

20.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-26.09	52.28	8.47	10.44	14.82	16.93
Thermo library: FFCM1(-)

CH2O(20)

C=O

30.03

32.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
28.61	58.07	12.16	17.13	25.79	30.17
Thermo library: FFCM1(-)

C2H5(32)

C[CH2]

29.06

30.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
12.55	52.41	10.29	14.89	22.49	26.19
Thermo library: FFCM1(-)

C2H4(30)

C=C

28.05

1503.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-151.58	93.92	30.39	40.34	53.43	58.68
Thermo library: CHOFBr_G4

S(1503)

CC=C(Br)C(F)(F)F

188.97

1397.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-148.87	107.57	30.20	40.26	50.79	53.78
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCCFF) + group(CsCsFFF) + group(CsJ2_singlet-CsH) + ring(Cyclopropane)

S(1397)

FC(F)(F)C1[C]C1(F)F

144.04

96.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-53.34	71.39	13.60	16.31	18.73	19.30
Thermo library: CHOFBr_G4

CF2BR(96)

F[C](F)Br

129.91

445.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-252.18	112.77	43.23	56.04	70.69	77.56
Thermo group additivity estimation: group(Cs-CtCsCsH) + group(Cs-CsCsHH) + group(CsCsFFF) + group(CsCsFFF) + group(Ct-CtCs) + group(Ct-CtH) + radical(Tert_Propargyl)

S(445)

C#C[C](CC(F)(F)F)C(F)(F)F

189.08

2576.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-275.05	126.67	51.33	66.53	81.58	87.92
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-CsOs) + group(CsCsFFF) + group(Ct-CtCs) + group(Ct-CtH) + radical(C3COOJ)

S(2576)

C#CC(CC(F)(F)F)(O[O])C(F)(F)F

221.08

2545.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-93.29	86.04	28.83	38.49	49.73	54.41
Thermo group additivity estimation: group(CsCdFFF) + group(Cds-CdsCtCs) + group(Cds-CdsHH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH)

S(2545)

C#CC(=C)C(F)(F)F

120.07

2583.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-275.61	123.48	47.40	64.74	81.67	87.36
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(CsCsFFF) + group(CsCsFFF) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(12dioxolene) + radical(Cds_S)

S(2583)

FC(F)(F)CC1(C(F)(F)F)[C]=COO1

221.08

15.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-26.31	47.20	6.95	7.13	7.86	8.35
Thermo library: primaryThermoLibrary

CO(15)

[C-]#[O+]

28.01

835.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-81.90	82.80	23.69	30.12	39.47	43.37
Thermo library: CHOFBr_G4

S(835)

CC(Br)=C(F)F

156.96

220.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-90.93	77.25	21.58	28.30	36.09	38.89
Thermo library: CHOF_G4

S(220)

[CH]=CC(F)(F)F

95.04

1606.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
10.19	75.92	15.97	19.95	25.38	27.69
Thermo library: CHOBr_G4

S(1606)

[O]OCBr

125.93

943.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-192.42	90.10	28.94	38.80	48.98	52.24
Thermo library: CHOF_G4

C4HF5(943)

FC(F)(F)C1=CC1(F)F

144.04

3387.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-110.23	65.49	14.45	19.05	23.69	24.73
Thermo library: CHOF_G4

S(3387)

FC1(F)OO1

82.01

3509.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-85.53	71.00	15.92	20.30	24.11	24.96
Thermo library: CHOF_G4

S(3509)

[O]C([O])(F)F

82.01

49.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-145.20	61.82	11.21	14.38	17.74	18.80
Thermo library: CHOF_G4

CF2O(49)

O=C(F)F

66.01

2577.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-265.74	128.79	49.60	64.68	80.37	86.02
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(CsCsFFF) + group(CsCdFFF) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + group(Cdd-CdsCds) + radical(ROOJ)

S(2577)

[O]OC=C=C(CC(F)(F)F)C(F)(F)F

221.08

2262.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-112.84	86.48	25.88	34.08	45.24	49.73
Thermo library: CHOF_G4

S(2262)

CC#CC(F)(F)F

108.06

825.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-94.53	78.28	22.45	28.89	36.82	39.73
Thermo library: CHOF_G4

S(825)

C=C(F)[C](F)F

95.04

1097.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-313.28	133.51	43.88	57.31	72.88	77.21
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(CsBrCsCsH) + group(Cs-CsOsHH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + group(CsFFFO) + radical(Csj(Cs-O2sHH)(Cs-F1sF1sF1s)(Br1s))

S(1097)

FC(F)(F)OOC[C](Br)C(F)(F)F

275.95

1603.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-50.06	66.04	11.78	15.28	20.40	22.68
Thermo library: CHOFBr_G4

FCBr(1603)

FCBr

112.93

4530.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-23.63	93.15	27.47	33.82	41.04	43.39
Thermo library: CHOFBr_G4 + radical(Csj(Cs-Br1sCsH)(H)(H)) + radical(Csj(Cs- Br1sCsH)(F1s)(F1s))

S(4530)

[CH2]C(Br)[C](F)F

156.96

1392.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-153.80	98.70	29.99	38.43	48.07	51.23
Thermo library: CHOF_G4 + radical(Csj(Cd-CdH)(F1s)(F1s)) + radical(Cdj(Cs-F1sF1sF1s)(Cd-CsH))

S(1392)

F[C](F)C=[C]C(F)(F)F

144.04

5015.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-83.45	84.38	22.91	30.31	39.98	43.91
Thermo group additivity estimation: group(CsCFFH) + longDistanceInteraction_noncyclic(Cs(Val7)2-Cds(Val7)) + group(CdBrCsCd) + group(Cds-CdsHH)

S(5015)

C=C(Br)C(F)F

156.96

48.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-151.92	69.70	15.28	19.76	23.91	24.86
Thermo library: CHOF_G4

CF3O(48)

[O]C(F)(F)F

85.01

37.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
18.90	37.90	5.44	5.28	5.08	5.03
Thermo library: primaryThermoLibrary

F(37)

[F]

19.00

4440.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-126.80	88.35	28.12	37.20	47.55	51.19
Thermo library: 2-BTP_G4

S(4440)

C=C(F)C(F)(F)O[O]

127.04

502.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-42.91	74.68	17.71	20.49	23.58	24.25
Thermo library: CHOF_G4

CF2O2(502)

[O]O[C](F)F

82.01

17.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
10.11	53.60	8.30	9.29	11.66	12.94
Thermo library: FFCM1(-)

HCO(17)

[CH]=O

29.02

4416.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
44.28	58.99	14.38	19.49	27.40	31.65
Thermo library: DFT_QCI_thermo

C#CC(4416)

C#CC

40.06

160.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-154.47	95.21	30.90	41.24	52.93	57.07
Thermo library: 2-BTP_G4

S(160)

FC(F)(F)C1(Br)COO1

206.95

1307.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-185.80	85.80	23.26	28.46	33.75	35.27
Thermo library: CHOFBr_G4

S(1307)

O=C(Br)C(F)(F)F

176.92

5626.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
90.55	63.06	15.77	20.08	27.39	31.16
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(CdJ2_singlet-Cds)

C3H4(5626)

[C]=CC

40.06

3200.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-115.61	81.87	25.42	33.80	44.79	48.96
Thermo library: CHOF_G4

S(3200)

C=C=CC(F)(F)F

108.06

27.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
5.02	55.99	10.20	13.86	19.70	22.25
Thermo library: FFCM1(-)

CH3O(27)

C[O]

31.03

5016.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-53.92	72.92	19.34	26.25	34.99	38.58
Thermo library: CHOF_G4

S(5016)

[CH2]C=C(F)F

77.05

1724.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-347.47	117.23	46.37	60.99	78.85	85.22
Thermo group additivity estimation: group(CsBrCCC) + group(Cs-CsCsHH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + group(Cs-CsHHH) + group(CsCsFFF)

S(1724)

CC(Br)(CC(F)(F)F)C(F)(F)F

258.99

7372.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-83.86	83.39	25.69	34.60	45.77	50.04
Thermo library: 2-BTP_G4

S(7372)

C=CC(F)(F)O[O]

109.05

82.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-58.82	61.15	10.06	12.82	16.57	18.04
Thermo library: CHOF_G4

CHF2(82)

F[CH]F

51.02

57.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-83.51	63.23	13.93	19.18	25.57	28.14
Thermo library: CHOF_G4

CH2CF2(57)

C=C(F)F

64.03

564.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-159.45	100.18	34.67	44.81	57.25	61.79
Thermo library: 2-BTP_G4

S(564)

CC(Br)(O[O])C(F)(F)F

207.95

5625.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
84.20	60.62	14.91	18.97	24.34	27.33
Thermo library: DFT_QCI_thermo

C3H3(5625)

[CH]=C=C

39.06

1490.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-98.82	74.13	16.44	21.14	26.74	28.59
Thermo library: CHOF_G4

S(1490)

[O]OC(F)F

83.01

7538.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-83.37	79.74	24.26	34.15	45.93	50.16
Thermo library: 2-BTP_G4

S(7538)

FC1(F)[CH]COO1

109.05

6456.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-98.59	80.06	24.50	34.16	45.71	49.93
Thermo library: CHOF_G4

S(6456)

FC(F)(F)C1C=C1

108.06

41.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-107.86	58.88	10.28	13.86	19.82	22.45
Thermo library: CHOF_G4

CH2F2(41)

FCF

52.02

6728.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-341.11	126.41	49.80	64.92	81.94	87.21
Thermo group additivity estimation: group(CsBrCCC) + longDistanceInteraction_noncyclic(Cs(Br)-Cs(Br)) + group(Cs-CsCsHH) + group(CsBrCsHH) + longDistanceInteraction_noncyclic(Cs(Br)-Cs(Br)) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + group(CsCsFFF)

S(6728)

FC(F)(F)CC(Br)(CBr)C(F)(F)F

337.88

588.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-74.05	86.24	24.99	33.53	45.40	49.88
Thermo library: 2-BTP_G4

S(588)

[O]OCC=C(F)F

109.05

65.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-71.99	69.40	16.03	21.08	28.69	32.06
Thermo library: CHOF_G4

C2H3F2(65)

C[C](F)F

65.04

1578.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-5.03	74.15	17.54	24.67	35.32	40.48
Thermo library: DFT_QCI_thermo

S(1578)

CCO[O]

61.06

441.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-73.85	84.21	25.14	32.33	41.22	44.43
Thermo library: CHOF_G4

S(441)

[CH2]C#CC(F)(F)F

107.05

6362.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-77.37	84.19	25.41	32.73	41.38	44.39
Thermo library: CHOF_G4

S(6362)

C#C[CH]C(F)(F)F

107.05

9479.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-240.79	137.10	50.76	66.23	84.57	90.79
Thermo group additivity estimation: group(CsBrCsCsH) + group(Cs-(Cds-Cds)CsHH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + group(CsCdFFF) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + radical(CsBr1sCsCs)

S(9479)

FC(F)(F)C=C=CC[C](Br)C(F)(F)F

282.00

9478.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-238.75	132.47	51.88	67.13	85.49	91.38
Thermo group additivity estimation: group(CsBrCCC) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + group(Cs-CsHHH) + group(CsCdFFF) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + radical(Cs_P)

S(9478)

[CH2]C(Br)(C=C=CC(F)(F)F)C(F)(F)F

282.00

9356.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-52.78	87.37	26.24	33.16	41.99	45.42
Thermo library: CHOF_G4

S(9356)

C=C=C(F)[C](F)F

107.05

9453.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-24.42	75.63	21.56	28.22	36.15	39.25
Thermo library: CHOF_G4

S(9453)

C#CC=C(F)F

88.06

9617.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-57.71	85.90	24.96	33.07	42.27	45.49
Thermo library: CHOF_G4

S(9617)

C=C(F)[C]=C(F)F

107.05

6892.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-100.42	97.70	33.04	42.44	51.86	55.94
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-CsOs) + group(Ct-CtCs) + group(Ct-CtH) + radical(ROOJ)

S(6892)

C#CC(O[O])C(F)(F)F

139.05

9022.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
72.60	72.74	17.05	24.21	34.46	38.44
Thermo library: 2-BTP_G4

S(9022)

[C]1=COOC1

71.05

7449.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-89.18	94.93	28.09	38.10	52.46	58.08
Thermo library: CHOFBr_G4

S(7449)

FC(F)=CCCBr

170.98

9452.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-37.78	84.33	24.03	32.07	41.67	45.33
Thermo library: CHOF_G4

S(9452)

F[C]1CC1=C(F)F

107.05

7451.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-94.60	92.86	29.28	39.38	52.64	58.09
Thermo library: CHOFBr_G4

S(7451)

C=CC(F)(F)CBr

170.98

9614.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-60.14	80.23	24.39	30.64	37.87	40.35
Thermo library: CHOF_G4

S(9614)

C#CC(F)=C(F)F

106.05

9586.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-260.86	113.99	46.73	63.00	80.04	86.37
Thermo group additivity estimation: group(CsCdFFF) + group(CsCdFFF) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds- CdsHH) + group(Cdd-CdsCds)

S(9586)

C=C(C=C=CC(F)(F)F)C(F)(F)F

202.10

14262.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-265.43	107.75	43.74	61.32	80.43	86.87
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(CsCdFFF) + group(CsCdFFF) + group(Cds-CdsCsCs) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclobutene)

S(14262)

FC(F)(F)C=C1C=C(C(F)(F)F)C1

202.10

14266.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-227.69	118.23	46.39	62.58	80.95	88.99
Thermo group additivity estimation: group(CsCdFFF) + group(Cs-(Cds-Cds)HHH) + group(CsCdFFF) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds- Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(C=CC=CCJ) + radical(C=CJC=C)

S(14266)

[CH2]C(=[C]C=CC(F)(F)F)C(F)(F)F

202.10

14511.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-237.66	112.22	45.90	63.18	81.11	87.55
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(CsCsFFF) + group(CsCdFFF) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds- Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cd-Cs(C-FFF)-Cd)

S(14511)

C=C(C1=CC1C(F)(F)F)C(F)(F)F

202.10

14261.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-260.86	113.99	46.73	63.00	80.04	86.37
Thermo group additivity estimation: group(CsCdFFF) + group(CsCdFFF) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds- CdsHH) + group(Cdd-CdsCds)

S(14261)

C=C=CC(=CC(F)(F)F)C(F)(F)F

202.10

14650.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-228.00	112.12	45.04	60.83	77.02	82.40
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(CsCsFFF) + group(CsCdFFF) + group(Cds-CdsCsCs) + group(Cds-CdsCtH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) + radical(Allyl_S)

S(14650)

C#CC=C([CH]C(F)(F)F)C(F)(F)F

201.09

14844.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-245.44	131.77	53.38	70.58	87.16	92.31
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-CsOs) + group(CsCdFFF) + group(Cds- CdsCsCs) + group(Cds-CdsCtH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) + radical(ROOJ)

S(14844)

C#CC=C(C(O[O])C(F)(F)F)C(F)(F)F

233.09

14637.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-227.34	117.92	46.39	62.58	80.95	88.99
Thermo group additivity estimation: group(CsCdFFF) + group(CsCdFFF) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + radical(C=CC=CCJ) + radical(C=CJC=C)

S(14637)

[CH2]C=[C]C(=CC(F)(F)F)C(F)(F)F

202.10

14846.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-244.44	134.50	52.67	68.80	86.04	92.50
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(CsCdFFF) + group(CsCdFFF) + group(Cds- CdsCsCs) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(ROOJ)

S(14846)

C#CC(O[O])C(=CC(F)(F)F)C(F)(F)F

233.09

14277.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-194.12	141.16	47.60	62.43	81.32	87.98
Thermo group additivity estimation: group(CsCdFFF) + group(CsCdFFF) + group(Cds- CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(CsJ2_singlet-CsH)

S(14277)

C=C([C]C=CC(F)(F)F)C(F)(F)F

202.10

14900.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-243.35	110.06	46.87	63.32	80.72	87.45
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(CsCsFFF) + group(CsCdFFF) + group(Cds-CdsCsCs) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cd-Cs-Cd(C-FF))

S(14900)

C=CC1=C(C(F)(F)F)C1C(F)(F)F

202.10

14952.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-244.99	130.09	49.02	67.46	86.45	92.14
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(CsCdFFF) + group(CsCdFFF) + group(Cds- CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(12dioxolene) + radical(Cds_S)

S(14952)

FC(F)(F)C=C(C1[C]=COO1)C(F)(F)F

233.09

14405.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-267.99	103.47	45.40	62.54	80.56	87.10
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(CsCsFFF) + group(CsCdFFF) + group(Cds-CdsCsCs) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclobutene)

S(14405)

C=C1C=C(C(F)(F)F)C1C(F)(F)F

202.10

14652.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-194.12	141.16	47.60	62.43	81.32	87.98
Thermo group additivity estimation: group(CsCdFFF) + group(CsCdFFF) + group(Cds- CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(CsJ2_singlet-CsH)

S(14652)

C=C[C]C(=CC(F)(F)F)C(F)(F)F

202.10

15139.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-250.93	126.72	47.78	67.77	88.82	89.34
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(CsCsFFF) + group(CsCsFFF) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(12dioxolane) - ring(Cyclopropane) + ring(12dioxolene) + ring(Cyclopropane) + radical(Cs_S)

S(15139)

FC(F)(F)[CH]C1(C(F)(F)F)C2=COOC21

233.09

15352.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-237.05	110.10	48.08	67.96	91.69	92.94
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsCsCs) + group(Cs-CsCsCsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(CsCsFFF) + group(CsCsFFF) + polycyclic(s2_3_5_ane) + polycyclic(s1_3_5_ane) + polycyclic(s2_3_3_ane) - ring(12dioxolane) - ring(Cyclopropane) - ring(Cyclopropane) + radical(CCsJOOC)

S(15352)

FC(F)(F)C1C23[CH]OOC2C13C(F)(F)F

233.09

15135.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-275.44	120.88	49.49	69.61	88.62	94.45
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(CsCdFFF) + group(CsCdFFF) + group(Cds-Cds(Cds- Cds)Cs) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(12dioxolene) + radical(C=CCJO)

S(15135)

FC(F)(F)C=C(C1=COO[CH]1)C(F)(F)F

233.09

15518.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-341.37	128.71	51.74	68.29	86.46	89.93
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(CsCsFFF) + group(CsCdFFF) + group(Cds-CdsCsCs) + group(Cds-CdsCsCs) + group(Cds-O2d(Cds- Cds)H) + group(Cds-O2d(Cds-Cds)H) + radical(Allyl_S)

S(15518)

O=CC(C=O)=C([CH]C(F)(F)F)C(F)(F)F

233.09

15597.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-358.99	147.51	58.24	75.92	95.60	102.03
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs- CsCsCsOs) + group(CsCdFFF) + group(CsCdFFF) + group(Cds-CdsCsCs) + group(Cds- CdsCsH) + group(Cds-OdCsH) + group(Cds-OdCsH) + radical(C3COOJ)

S(15597)

[O]OC(C=O)(C=O)C(=CC(F)(F)F)C(F)(F)F

265.09

15596.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-358.81	148.36	60.09	77.95	96.69	99.76
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-CsOs) + group(CsCdFFF) + group(Cds- CdsCsCs) + group(Cds-CdsCsCs) + group(Cds-O2d(Cds-Cds)H) + group(Cds-O2d(Cds- Cds)H) + radical(ROOJ)

S(15596)

[O]OC(C(=C(C=O)C=O)C(F)(F)F)C(F)(F)F

265.09

15531.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-315.93	133.33	52.22	68.53	86.20	89.62
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)3) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)3) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)H) + group(Cds-O2d(Cds-Cds)H) + radical(Cds_S)

S(15531)

O=CC(=[C]C(C(F)(F)F)C(F)(F)F)C=O

233.09

15905.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-306.00	116.05	42.92	57.04	72.28	78.07
Thermo group additivity estimation: group(Cs-CtCsCsH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)3) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)3) + group(Cds-O2d(Cds-Cds)H) + group(Ct-CtCs) + group(Ct-CtCs)

S(15905)

O=CC#CC(C(F)(F)F)C(F)(F)F

204.07

16181.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-376.24	150.41	62.39	82.78	104.96	109.88
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(CsCsFFF) + group(CsBrCsHH) + group(CsCdFFF) + group(Cds-CdsCsCs) + longDistanceInteraction_noncyclic(CdCs-ST) + group(Cds-CdsCsCs) + group(Cds-O2d(Cds-Cds)H) + group(Cds-O2d(Cds-Cds)H)

S(16181)

O=CC(C=O)=C(C(CBr)C(F)(F)F)C(F)(F)F

327.02

1301.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-186.35	90.55	29.69	39.00	48.15	50.71
Thermo library: CHOFBr_G4

S(1301)

OC=C(Br)C(F)(F)F

190.95

Reactions (949)

Reaction families:

1,2_shiftC (5 rxns)
1,3_sigmatropic_rearrangement (4 rxns)
1,4_Linear_birad_scission (2 rxns)
Birad_recombination (3 rxns)
Br_Abstraction (6 rxns)
CO_Disproportionation (16 rxns)
Disproportionation (147 rxns)
Disproportionation-Y (49 rxns)
FFCM1(-) (74 rxns)
F_Abstraction (6 rxns)
H_Abstraction (135 rxns)
Intra_2+2_cycloaddition_Cd (2 rxns)
Intra_Disproportionation (2 rxns)
Intra_R_Add_Endocyclic (5 rxns)
Intra_R_Add_Exocyclic (4 rxns)
PDepNetwork (449 rxns)
R_Addition_MultipleBond (12 rxns)
R_Recombination (18 rxns)
Singlet_Carbene_Intra_Disproportionation (2 rxns)
halocarbene_recombination (1 rxn)
halogens_pdep (7 rxns)
check all uncheck all

Reaction Details:

Kinetics
Heats of Reaction
Chemkin strings
check all uncheck all

Reaction Filter:

Reaction List:

Index

Reaction

Family

491.

⇔

PDepNetwork #5

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+9.6	+9.8	+9.5	+9.2
log₁₀(k(10 bar)/[mole,m,s])	+10.5	+10.7	+10.5	+10.3

Chebyshev(coeffs=[[9.25218,1.96246,-0.101148,-0.0301458],[0.18156,0.262127,0.000136798,0.0148705],[-0.396402,0.17794,-0.0208603,0.0045502],[-0.188761,0.11347,-0.0205543,0.000859391],[-0.0598508,0.0662855,-0.0148475,-0.00365638],[-0.029764,0.0396832,-0.00472692,-0.00422509]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -74.48
S298 (cal/mol*K) = -5.11
G298 (kcal/mol) = -72.96

! PDep reaction: PDepNetwork #5 ! Flux pairs: S(132), 2-BTP(1); S(132)(+M)=2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.252e+00 1.962e+00 -1.011e-01 -3.015e-02 / CHEB/ 1.816e-01 2.621e-01 1.368e-04 1.487e-02 / CHEB/ -3.964e-01 1.779e-01 -2.086e-02 4.550e-03 / CHEB/ -1.888e-01 1.135e-01 -2.055e-02 8.594e-04 / CHEB/ -5.985e-02 6.629e-02 -1.485e-02 -3.656e-03 / CHEB/ -2.976e-02 3.968e-02 -4.727e-03 -4.225e-03 /

346.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+12.7	+12.7	+12.7	+12.7

Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")

H298 (kcal/mol) = -28.69
S298 (cal/mol*K) = 22.61
G298 (kcal/mol) = -35.42

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(136), 2-BTP(1); S(136), 2-BTP(1); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(136)=2-BTP(1)+2-BTP(1) 5.000000e+12 0.000 0.000

347.

⇔

1,4_Linear_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+12.7	+12.7	+12.7	+12.7

H298 (kcal/mol) = -29.33
S298 (cal/mol*K) = 25.61
G298 (kcal/mol) = -36.96

! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(137), 2-BTP(1); S(137), 2-BTP(1); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(137)=2-BTP(1)+2-BTP(1) 5.000000e+12 0.000 0.000

418.

⇔

1,2_shiftC

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.6	+4.0	+7.0	+8.5

Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;C] Euclidian distance = 0 family: 1,2_shiftC""")

H298 (kcal/mol) = -0.64
S298 (cal/mol*K) = 3.00
G298 (kcal/mol) = -1.54

! Template reaction: 1,2_shiftC ! Flux pairs: S(137), S(136); ! Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;C] ! Euclidian distance = 0 ! family: 1,2_shiftC S(137)=S(136) 1.330000e+08 1.360 37.600

561.

⇔

PDepNetwork #11

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-0.9	+2.2	+3.3	+3.8
log₁₀(k(10 bar)/[mole,m,s])	-0.9	+2.2	+3.3	+3.8

Chebyshev(coeffs=[[5.63824,-0.000533443,-0.000371219,-0.000206034],[4.36427,0.00010283,7.15409e-05,3.96902e-05],[0.164174,-6.19569e-05,-4.30988e-05,-2.39054e-05],[0.00867252,3.29254e-05,2.29058e-05,1.27069e-05],[-0.0233403,3.10271e-05,2.15896e-05,1.19809e-05],[-0.0209078,2.03814e-05,1.41817e-05,7.86965e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #11 ! Flux pairs: 2-BTP(1), 2-BTP(1); O2(157), O2(4); O2(157)+2-BTP(1)(+M)=O2(4)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.638e+00 -5.334e-04 -3.712e-04 -2.060e-04 / CHEB/ 4.364e+00 1.028e-04 7.154e-05 3.969e-05 / CHEB/ 1.642e-01 -6.196e-05 -4.310e-05 -2.391e-05 / CHEB/ 8.673e-03 3.293e-05 2.291e-05 1.271e-05 / CHEB/ -2.334e-02 3.103e-05 2.159e-05 1.198e-05 / CHEB/ -2.091e-02 2.038e-05 1.418e-05 7.870e-06 / DUPLICATE

577.

⇔

PDepNetwork #19

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-16.2	-4.9	-1.3	+0.4
log₁₀(k(10 bar)/[mole,m,s])	-16.2	-4.9	-1.2	+0.6

Chebyshev(coeffs=[[-8.76569,0.120473,-0.031626,0.00329139],[16.2786,0.226909,-0.0581251,0.00542295],[-0.16483,0.189212,-0.0446607,0.00252366],[-0.125808,0.138949,-0.0275671,-0.000761062],[-0.0857685,0.0888839,-0.011991,-0.00312977],[-0.0518492,0.0485905,-0.00140714,-0.00395991]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -32.80
S298 (cal/mol*K) = -34.48
G298 (kcal/mol) = -22.52

! PDep reaction: PDepNetwork #19 ! Flux pairs: HBR(92), 2-BTP(1); CF3CCH(84), 2-BTP(1); HBR(92)+CF3CCH(84)(+M)=2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.766e+00 1.205e-01 -3.163e-02 3.291e-03 / CHEB/ 1.628e+01 2.269e-01 -5.813e-02 5.423e-03 / CHEB/ -1.648e-01 1.892e-01 -4.466e-02 2.524e-03 / CHEB/ -1.258e-01 1.389e-01 -2.757e-02 -7.611e-04 / CHEB/ -8.577e-02 8.888e-02 -1.199e-02 -3.130e-03 / CHEB/ -5.185e-02 4.859e-02 -1.407e-03 -3.960e-03 /

502.

⇔

PDepNetwork #5

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.5	+6.7	+8.1	+8.6
log₁₀(k(10 bar)/[mole,m,s])	+2.5	+6.8	+8.4	+9.1

Chebyshev(coeffs=[[3.29438,0.28003,-0.0662627,-0.00690644],[5.38541,0.538029,-0.0877602,-0.00169325],[0.241556,0.397165,-0.0402719,-0.00299063],[-0.157046,0.222163,-0.00565765,-0.00759867],[-0.0851695,0.0862435,0.0104472,-0.00869129],[-0.0406882,0.0167125,0.014763,-0.00518439]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -41.69
S298 (cal/mol*K) = 29.37
G298 (kcal/mol) = -50.44

! PDep reaction: PDepNetwork #5 ! Flux pairs: S(132), HBR(92); S(132), CF3CCH(84); S(132)(+M)=HBR(92)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.294e+00 2.800e-01 -6.626e-02 -6.906e-03 / CHEB/ 5.385e+00 5.380e-01 -8.776e-02 -1.693e-03 / CHEB/ 2.416e-01 3.972e-01 -4.027e-02 -2.991e-03 / CHEB/ -1.570e-01 2.222e-01 -5.658e-03 -7.599e-03 / CHEB/ -8.517e-02 8.624e-02 1.045e-02 -8.691e-03 / CHEB/ -4.069e-02 1.671e-02 1.476e-02 -5.184e-03 /

554.

⇔

PDepNetwork #6

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+9.6	+9.4	+9.4	+9.4
log₁₀(k(10 bar)/[mole,m,s])	+10.2	+10.2	+10.2	+10.2

Chebyshev(coeffs=[[9.20925,1.54153,-0.241631,-0.0716731],[0.00552776,0.0814494,0.0312611,-0.00161054],[-0.0861341,0.0584081,0.0219757,-0.00152252],[0.0279863,-0.0248042,-0.00694431,0.0029822],[-0.00643757,0.0044283,0.00142169,-0.000231342],[-0.0272905,0.0196655,0.00685704,-0.00101539]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #6 ! Flux pairs: O2(157), O2(4); O2(157)(+M)=O2(4)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.209e+00 1.542e+00 -2.416e-01 -7.167e-02 / CHEB/ 5.528e-03 8.145e-02 3.126e-02 -1.611e-03 / CHEB/ -8.613e-02 5.841e-02 2.198e-02 -1.523e-03 / CHEB/ 2.799e-02 -2.480e-02 -6.944e-03 2.982e-03 / CHEB/ -6.438e-03 4.428e-03 1.422e-03 -2.313e-04 / CHEB/ -2.729e-02 1.967e-02 6.857e-03 -1.015e-03 /

594.

⇔

PDepNetwork #10

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+0.4	+3.3	+4.3	+4.8
log₁₀(k(10 bar)/[mole,m,s])	+0.4	+3.3	+4.3	+4.8

Chebyshev(coeffs=[[6.86848,-0.021834,-0.0149694,-0.00810346],[4.07463,0.0191116,0.0130246,0.00697834],[0.134518,0.000942178,0.000702816,0.00043285],[-0.00469593,0.00028659,0.000201806,0.000114213],[-0.0228068,2.32514e-05,1.76119e-05,1.10828e-05],[-0.016915,-3.0017e-05,-2.05135e-05,-1.10412e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #10 ! Flux pairs: 2-BTP(1), 2-BTP(1); O2(157), O2(4); O2(157)+2-BTP(1)(+M)=O2(4)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.868e+00 -2.183e-02 -1.497e-02 -8.103e-03 / CHEB/ 4.075e+00 1.911e-02 1.302e-02 6.978e-03 / CHEB/ 1.345e-01 9.422e-04 7.028e-04 4.329e-04 / CHEB/ -4.696e-03 2.866e-04 2.018e-04 1.142e-04 / CHEB/ -2.281e-02 2.325e-05 1.761e-05 1.108e-05 / CHEB/ -1.692e-02 -3.002e-05 -2.051e-05 -1.104e-05 / DUPLICATE

784.

⇔

PDepNetwork #23

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.1	+3.7	+4.3	+4.7
log₁₀(k(10 bar)/[mole,m,s])	+2.1	+3.7	+4.3	+4.7

Chebyshev(coeffs=[[8.38668,-0.00211744,-0.00147063,-0.000813597],[2.38036,0.00179373,0.00124375,0.000686194],[0.144397,-0.000475356,-0.000328532,-0.000180271],[0.0558108,3.5152e-05,2.37865e-05,1.25853e-05],[0.0187012,1.31176e-05,9.18817e-06,5.15397e-06],[0.00465266,5.9908e-06,4.18998e-06,2.34474e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #23 ! Flux pairs: CF3CCH(84), CF3CCH(84); O2(157), O2(4); O2(157)+CF3CCH(84)(+M)=O2(4)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.387e+00 -2.117e-03 -1.471e-03 -8.136e-04 / CHEB/ 2.380e+00 1.794e-03 1.244e-03 6.862e-04 / CHEB/ 1.444e-01 -4.754e-04 -3.285e-04 -1.803e-04 / CHEB/ 5.581e-02 3.515e-05 2.379e-05 1.259e-05 / CHEB/ 1.870e-02 1.312e-05 9.188e-06 5.154e-06 / CHEB/ 4.653e-03 5.991e-06 4.190e-06 2.345e-06 / DUPLICATE

804.

⇔

PDepNetwork #22

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+0.0	+2.9	+4.0	+4.5
log₁₀(k(10 bar)/[mole,m,s])	+0.0	+2.9	+4.0	+4.5

Chebyshev(coeffs=[[6.51861,-0.018397,-0.0126459,-0.00687611],[4.17859,0.0177638,0.0121562,0.00655965],[0.152123,4.15207e-05,7.54535e-05,8.4209e-05],[0.0434267,-0.000421929,-0.000290377,-0.000158166],[0.0188819,-0.000249806,-0.000173455,-9.5919e-05],[0.00870736,-7.4939e-05,-5.25321e-05,-2.95053e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #22 ! Flux pairs: CF3CCH(84), CF3CCH(84); O2(157), O2(4); O2(157)+CF3CCH(84)(+M)=O2(4)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.519e+00 -1.840e-02 -1.265e-02 -6.876e-03 / CHEB/ 4.179e+00 1.776e-02 1.216e-02 6.560e-03 / CHEB/ 1.521e-01 4.152e-05 7.545e-05 8.421e-05 / CHEB/ 4.343e-02 -4.219e-04 -2.904e-04 -1.582e-04 / CHEB/ 1.888e-02 -2.498e-04 -1.735e-04 -9.592e-05 / CHEB/ 8.707e-03 -7.494e-05 -5.253e-05 -2.951e-05 / DUPLICATE

438.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.5	+6.6	+6.7

Arrhenius(A=(8e+06,'m^3/(mol*s)'), n=4.02118e-08, Ea=(8.51761,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_N-3BrFOS->F_1CS->C_2CS->C_N-3BrOS->S_Sp-2C=1C_Ext-1C-R_3BrO-u1_3BrO->Br',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_N-3BrFOS->F_1CS->C_2CS->C_N-3BrOS->S_Sp-2C=1C_Ext-1C-R_3BrO-u1_3BrO->Br""")

H298 (kcal/mol) = -6.49
S298 (cal/mol*K) = -27.09
G298 (kcal/mol) = 1.58

! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(186), S(137); BR(90), S(137); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_N-3BrFOS->F_1CS->C_2CS->C_N-3BrOS->S_Sp-2C=1C_ ! Ext-1C-R_3BrO-u1_3BrO->Br BR(90)+S(186)=S(137) 8.000000e+12 0.000 2.036

836.

⇔

Intra_R_Add_Exocyclic

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+9.3	+10.2	+10.7

Arrhenius(A=(8.52e+08,'s^-1'), n=0.89, Ea=(43.5136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [R4_S_D;doublebond_intra_2H_secNd;radadd_intra_cs] Euclidian distance = 0 family: Intra_R_Add_Exocyclic""")

H298 (kcal/mol) = 9.36
S298 (cal/mol*K) = -10.79
G298 (kcal/mol) = 12.58

! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: S(186), S(317); ! Estimated using an average for rate rule [R4_S_D;doublebond_intra_2H_secNd;radadd_intra_cs] ! Euclidian distance = 0 ! family: Intra_R_Add_Exocyclic S(186)=S(317) 8.520000e+08 0.890 10.400

830.

⇔

1,2_shiftC

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.6	+4.0	+7.0	+8.5

Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;C] Euclidian distance = 0 family: 1,2_shiftC""")

H298 (kcal/mol) = -2.04
S298 (cal/mol*K) = 4.62
G298 (kcal/mol) = -3.42

! Template reaction: 1,2_shiftC ! Flux pairs: S(311), S(186); ! Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;C] ! Euclidian distance = 0 ! family: 1,2_shiftC S(311)=S(186) 1.330000e+08 1.360 37.600

919.

⇔

Intra_R_Add_Exocyclic

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+9.3	+10.2	+10.7

Arrhenius(A=(8.52e+08,'s^-1'), n=0.89, Ea=(43.5136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 340 used for R4_S_D;doublebond_intra_2H_secNd;radadd_intra_cs2H Exact match found for rate rule [R4_S_D;doublebond_intra_2H_secNd;radadd_intra_cs2H] Euclidian distance = 0 family: Intra_R_Add_Exocyclic""")

H298 (kcal/mol) = 7.32
S298 (cal/mol*K) = -6.17
G298 (kcal/mol) = 9.16

! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: S(311), S(317); ! From training reaction 340 used for R4_S_D;doublebond_intra_2H_secNd;radadd_intra_cs2H ! Exact match found for rate rule [R4_S_D;doublebond_intra_2H_secNd;radadd_intra_cs2H] ! Euclidian distance = 0 ! family: Intra_R_Add_Exocyclic S(311)=S(317) 8.520000e+08 0.890 10.400

942.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.7	+6.9	+7.0

Arrhenius(A=(1.6e+07,'m^3/(mol*s)'), n=4.02118e-08, Ea=(9.1691,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_N-3BrFOS->F_1CS->C_2CS->C_N-3BrOS->S_Sp-2C=1C_Ext-1C-R_3BrO-u1_3BrO->Br',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_N-3BrFOS->F_1CS->C_2CS->C_N-3BrOS->S_Sp-2C=1C_Ext-1C-R_3BrO-u1_3BrO->Br Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -6.01
S298 (cal/mol*K) = -20.50
G298 (kcal/mol) = 0.10

! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(362), S(311); BR(90), S(311); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_N-3BrFOS->F_1CS->C_2CS->C_N-3BrOS->S_Sp-2C=1C_ ! Ext-1C-R_3BrO-u1_3BrO->Br ! Multiplied by reaction path degeneracy 2.0 BR(90)+S(362)=S(311) 1.600000e+13 0.000 2.191

366.

⇔

PDepNetwork #1

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-27.8	-5.7	+1.2	+4.4
log₁₀(k(10 bar)/[mole,m,s])	-27.8	-5.6	+1.5	+4.9

Chebyshev(coeffs=[[-25.2461,0.328674,-0.0577633,0.00473508],[32.0802,0.562448,-0.0928332,0.00353404],[-0.499505,0.36106,-0.0496414,-0.00467054],[-0.246205,0.17737,-0.0124378,-0.00894964],[-0.108791,0.068216,0.00814,-0.00898572],[-0.0485638,0.0201677,0.0144307,-0.00668991]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 102.55
S298 (cal/mol*K) = 44.83
G298 (kcal/mol) = 89.19

! PDep reaction: PDepNetwork #1 ! Flux pairs: 2-BTP(1), CF3(45); 2-BTP(1), S(129); 2-BTP(1)(+M)=CF3(45)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.525e+01 3.287e-01 -5.776e-02 4.735e-03 / CHEB/ 3.208e+01 5.624e-01 -9.283e-02 3.534e-03 / CHEB/ -4.995e-01 3.611e-01 -4.964e-02 -4.671e-03 / CHEB/ -2.462e-01 1.774e-01 -1.244e-02 -8.950e-03 / CHEB/ -1.088e-01 6.822e-02 8.140e-03 -8.986e-03 / CHEB/ -4.856e-02 2.017e-02 1.443e-02 -6.690e-03 /

498.

⇔

PDepNetwork #5

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-1.8	+5.2	+7.5	+8.5
log₁₀(k(10 bar)/[mole,m,s])	-1.8	+5.4	+7.9	+9.2

Chebyshev(coeffs=[[-0.917648,0.447508,-0.0752032,0.00124512],[9.98784,0.727707,-0.0848543,-0.00884884],[-0.0451729,0.413547,-0.0186764,-0.0141089],[-0.0956954,0.158618,0.0115862,-0.0103541],[-0.00454059,0.0324014,0.0191838,-0.00601395],[-0.0118475,-0.00456548,0.018454,-0.00285221]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 28.07
S298 (cal/mol*K) = 39.72
G298 (kcal/mol) = 16.23

! PDep reaction: PDepNetwork #5 ! Flux pairs: S(132), CF3(45); S(132), S(129); S(132)(+M)=CF3(45)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.176e-01 4.475e-01 -7.520e-02 1.245e-03 / CHEB/ 9.988e+00 7.277e-01 -8.485e-02 -8.849e-03 / CHEB/ -4.517e-02 4.135e-01 -1.868e-02 -1.411e-02 / CHEB/ -9.570e-02 1.586e-01 1.159e-02 -1.035e-02 / CHEB/ -4.541e-03 3.240e-02 1.918e-02 -6.014e-03 / CHEB/ -1.185e-02 -4.565e-03 1.845e-02 -2.852e-03 /

583.

⇔

PDepNetwork #19

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-25.8	-9.0	-3.1	-0.2
log₁₀(k(10 bar)/[mole,m,s])	-26.7	-9.8	-3.7	-0.5

Chebyshev(coeffs=[[-17.2379,-1.55164,-0.050259,0.00276456],[24.2095,0.744907,-0.0764552,-0.0014158],[0.348683,0.429094,-0.0327213,-0.00923507],[0.0646616,0.163956,0.00341976,-0.0107605],[-0.00140529,0.0356106,0.0215093,-0.00850943],[-0.0283343,-0.000383683,0.0231121,-0.0050254]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 69.76
S298 (cal/mol*K) = 10.35
G298 (kcal/mol) = 66.67

! PDep reaction: PDepNetwork #19 ! Flux pairs: CF3CCH(84), S(129); HBR(92), CF3(45); HBR(92)+CF3CCH(84)(+M)=CF3(45)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.724e+01 -1.552e+00 -5.026e-02 2.765e-03 / CHEB/ 2.421e+01 7.449e-01 -7.646e-02 -1.416e-03 / CHEB/ 3.487e-01 4.291e-01 -3.272e-02 -9.235e-03 / CHEB/ 6.466e-02 1.640e-01 3.420e-03 -1.076e-02 / CHEB/ -1.405e-03 3.561e-02 2.151e-02 -8.509e-03 / CHEB/ -2.833e-02 -3.837e-04 2.311e-02 -5.025e-03 /

420.

⇔

Birad_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.5	+10.9	+11.0	+11.0

Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_noH;Cpri_rad_out_noH] Euclidian distance = 1.4142135623730951 family: Birad_recombination""")

H298 (kcal/mol) = -58.03
S298 (cal/mol*K) = -20.10
G298 (kcal/mol) = -52.04

! Template reaction: Birad_recombination ! Flux pairs: S(136), S(172); ! Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_noH;Cpri_rad_out_noH] ! Euclidian distance = 1.4142135623730951 ! family: Birad_recombination S(136)=S(172) 1.620000e+12 -0.305 1.980

1121.

⇔

PDepNetwork #37

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.9	+6.1	+6.0	+5.9
log₁₀(k(10 bar)/[mole,m,s])	+5.9	+6.1	+6.0	+5.9

Chebyshev(coeffs=[[11.8139,-0.0181134,-0.0124622,-0.00678645],[0.214124,0.0161338,0.0110496,0.00597067],[-0.10673,0.000926747,0.000677065,0.000405001],[-0.0771122,0.000165662,0.000116924,6.64185e-05],[-0.0359215,-0.000123803,-8.49173e-05,-4.60007e-05],[-0.0100027,-0.000151614,-0.000105015,-5.78345e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -56.14
S298 (cal/mol*K) = -12.20
G298 (kcal/mol) = -52.51

! PDep reaction: PDepNetwork #37 ! Flux pairs: S(164), 2-BTP(1); O2(4), O2(4); O2(4)+S(164)(+M)=O2(4)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.181e+01 -1.811e-02 -1.246e-02 -6.786e-03 / CHEB/ 2.141e-01 1.613e-02 1.105e-02 5.971e-03 / CHEB/ -1.067e-01 9.267e-04 6.771e-04 4.050e-04 / CHEB/ -7.711e-02 1.657e-04 1.169e-04 6.642e-05 / CHEB/ -3.592e-02 -1.238e-04 -8.492e-05 -4.600e-05 / CHEB/ -1.000e-02 -1.516e-04 -1.050e-04 -5.783e-05 / DUPLICATE

422.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+2.8	+3.6	+4.1

Arrhenius(A=(9.25e-06,'m^3/(mol*s)'), n=2.89, Ea=(15.9462,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_N-Sp-2R!H#1R!H_Sp-4R!H-3R_Sp-5R!H-4R!H_Ext-2R!H-R_N-6R!H-inRing_Ext-4R!H-R',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_N-Sp-2R!H#1R!H_Sp-4R!H-3R_Sp-5R!H-4R!H_Ext-2R!H-R_N-6R!H-inRing_Ext-4R!H-R""")

H298 (kcal/mol) = -27.46
S298 (cal/mol*K) = -34.81
G298 (kcal/mol) = -17.08

! Template reaction: R_Addition_MultipleBond ! Flux pairs: 2-BTP(1), S(136); S(164), S(136); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_N-Sp-2R!H#1R!H_Sp-4R!H-3R_Sp-5R!H-4R!H_Ext-2R!H-R_N-6R!H-inRing_Ext-4R!H-R 2-BTP(1)+S(164)=S(136) 9.250000e+00 2.890 3.811

425.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.8	+6.7	+6.7

Arrhenius(A=(1.4099e+07,'m^3/(mol*s)'), n=-0.126529, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C""")

H298 (kcal/mol) = -83.60
S298 (cal/mol*K) = -47.01
G298 (kcal/mol) = -69.59

! Template reaction: R_Recombination ! Flux pairs: S(164), S(136); S(164), S(136); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C S(164)+S(164)=S(136) 1.409895e+13 -0.127 0.000

439.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.1	+4.0	+4.7

Arrhenius(A=(6.00479e-10,'m^3/(mol*s)'), n=4.31602, Ea=(12.8232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3227689216908587, var=2.693397796929783, Tref=1000.0, N=134, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_N-Sp-2R!H#1R!H_Sp-4R!H-3R_Ext-1R!H-R_N-6R!H-inRing_Ext-1R!H-R',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_N-Sp-2R!H#1R!H_Sp-4R!H-3R_Ext-1R!H-R_N-6R!H-inRing_Ext-1R!H-R""")

H298 (kcal/mol) = -26.81
S298 (cal/mol*K) = -37.81
G298 (kcal/mol) = -15.54

! Template reaction: R_Addition_MultipleBond ! Flux pairs: 2-BTP(1), S(137); S(164), S(137); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_N-Sp-2R!H#1R!H_Sp-4R!H-3R_Ext-1R!H-R_N-6R!H-inRing_Ext-1R!H-R 2-BTP(1)+S(164)=S(137) 6.004790e-04 4.316 3.065 DUPLICATE

443.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.0	+7.0

Arrhenius(A=(2.81979e+07,'m^3/(mol*s)'), n=-0.126529, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C""")

H298 (kcal/mol) = -82.95
S298 (cal/mol*K) = -50.01
G298 (kcal/mol) = -68.05

! Template reaction: R_Recombination ! Flux pairs: S(164), S(137); S(164), S(137); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C S(164)+S(164)=S(137) 2.819790e+13 -0.127 0.000

1120.

⇔

PDepNetwork #37

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.3	+6.3	+6.1	+5.9
log₁₀(k(10 bar)/[mole,m,s])	+6.3	+6.3	+6.1	+5.9

Chebyshev(coeffs=[[12.1545,-0.018233,-0.0125443,-0.00683107],[-0.103744,0.016081,0.0110124,0.00594956],[-0.216166,0.000954606,0.000696071,0.000415201],[-0.106116,0.00020997,0.000147572,8.32585e-05],[-0.0451893,-9.16854e-05,-6.26174e-05,-3.36698e-05],[-0.014355,-0.000138055,-9.55553e-05,-5.25624e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -33.60
S298 (cal/mol*K) = -12.20
G298 (kcal/mol) = -29.96

! PDep reaction: PDepNetwork #37 ! Flux pairs: S(164), 2-BTP(1); O2(4), O2(157); O2(4)+S(164)(+M)=O2(157)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.215e+01 -1.823e-02 -1.254e-02 -6.831e-03 / CHEB/ -1.037e-01 1.608e-02 1.101e-02 5.950e-03 / CHEB/ -2.162e-01 9.546e-04 6.961e-04 4.152e-04 / CHEB/ -1.061e-01 2.100e-04 1.476e-04 8.326e-05 / CHEB/ -4.519e-02 -9.169e-05 -6.262e-05 -3.367e-05 / CHEB/ -1.436e-02 -1.381e-04 -9.556e-05 -5.256e-05 / DUPLICATE

644.

⇔

PDepNetwork #15

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-19.9	-6.1	-1.3	+1.1
log₁₀(k(10 bar)/[mole,m,s])	-19.9	-6.1	-1.3	+1.1

Chebyshev(coeffs=[[-11.8219,-0.0247149,-0.0169621,-0.00919843],[20.0616,0.0170636,0.011613,0.00620737],[0.256851,0.000868052,0.000641956,0.000390632],[0.0506365,0.000615491,0.000425621,0.000233804],[0.00665767,0.000367904,0.000255193,0.000140877],[-0.00288669,0.000218609,0.000151716,8.38279e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #15 ! Flux pairs: 2-BTP(1), S(164); CF3CCH(84), CF3CCH(84); CF3CCH(84)+2-BTP(1)(+M)=CF3CCH(84)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.182e+01 -2.471e-02 -1.696e-02 -9.198e-03 / CHEB/ 2.006e+01 1.706e-02 1.161e-02 6.207e-03 / CHEB/ 2.569e-01 8.681e-04 6.420e-04 3.906e-04 / CHEB/ 5.064e-02 6.155e-04 4.256e-04 2.338e-04 / CHEB/ 6.658e-03 3.679e-04 2.552e-04 1.409e-04 / CHEB/ -2.887e-03 2.186e-04 1.517e-04 8.383e-05 / DUPLICATE

686.

⇔

PDepNetwork #14

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-20.1	-6.3	-1.5	+0.9
log₁₀(k(10 bar)/[mole,m,s])	-20.1	-6.3	-1.5	+0.9

Chebyshev(coeffs=[[-12.0278,-0.0209228,-0.0143869,-0.00782714],[20.0941,0.0153005,0.0104504,0.00562048],[0.242236,0.00078101,0.000573909,0.000346136],[0.050494,0.000472743,0.000328335,0.000181667],[-0.00232339,0.000320161,0.000222246,0.000122846],[-0.016191,0.000211173,0.000146605,8.10497e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #14 ! Flux pairs: 2-BTP(1), S(164); CF3CCH(84), CF3CCH(84); CF3CCH(84)+2-BTP(1)(+M)=CF3CCH(84)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.203e+01 -2.092e-02 -1.439e-02 -7.827e-03 / CHEB/ 2.009e+01 1.530e-02 1.045e-02 5.620e-03 / CHEB/ 2.422e-01 7.810e-04 5.739e-04 3.461e-04 / CHEB/ 5.049e-02 4.727e-04 3.283e-04 1.817e-04 / CHEB/ -2.323e-03 3.202e-04 2.222e-04 1.228e-04 / CHEB/ -1.619e-02 2.112e-04 1.466e-04 8.105e-05 / DUPLICATE

725.

⇔

PDepNetwork #13

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-19.4	-5.2	-0.3	+2.2
log₁₀(k(10 bar)/[mole,m,s])	-19.4	-5.2	-0.3	+2.2

Chebyshev(coeffs=[[-11.3048,-0.0249126,-0.0170966,-0.00927032],[20.7049,0.0170091,0.0115753,0.00618655],[0.249982,0.00105902,0.000772966,0.000461626],[0.0462554,0.000828719,0.000572758,0.000314328],[-0.0070583,0.000529955,0.000367325,0.000202529],[-0.0184095,0.00032319,0.000224213,0.000123809]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #13 ! Flux pairs: 2-BTP(1), S(164); CF3CCH(84), CF3CCH(84); CF3CCH(84)+2-BTP(1)(+M)=CF3CCH(84)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.130e+01 -2.491e-02 -1.710e-02 -9.270e-03 / CHEB/ 2.070e+01 1.701e-02 1.158e-02 6.187e-03 / CHEB/ 2.500e-01 1.059e-03 7.730e-04 4.616e-04 / CHEB/ 4.626e-02 8.287e-04 5.728e-04 3.143e-04 / CHEB/ -7.058e-03 5.300e-04 3.673e-04 2.025e-04 / CHEB/ -1.841e-02 3.232e-04 2.242e-04 1.238e-04 / DUPLICATE

763.

⇔

PDepNetwork #12

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-20.2	-6.0	-1.1	+1.4
log₁₀(k(10 bar)/[mole,m,s])	-20.3	-6.0	-1.1	+1.4

Chebyshev(coeffs=[[-12.1551,-0.0254029,-0.0174315,-0.00945045],[20.7659,0.016798,0.0114238,0.00609834],[0.267039,0.000712961,0.000534366,0.000331218],[0.0781779,0.000567113,0.000391428,0.000214346],[0.018008,0.000353298,0.000244747,0.000134821],[-0.00223389,0.000218327,0.000151322,8.34275e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #12 ! Flux pairs: 2-BTP(1), S(164); CF3CCH(84), CF3CCH(84); CF3CCH(84)+2-BTP(1)(+M)=CF3CCH(84)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.216e+01 -2.540e-02 -1.743e-02 -9.450e-03 / CHEB/ 2.077e+01 1.680e-02 1.142e-02 6.098e-03 / CHEB/ 2.670e-01 7.130e-04 5.344e-04 3.312e-04 / CHEB/ 7.818e-02 5.671e-04 3.914e-04 2.143e-04 / CHEB/ 1.801e-02 3.533e-04 2.447e-04 1.348e-04 / CHEB/ -2.234e-03 2.183e-04 1.513e-04 8.343e-05 / DUPLICATE

1051.

⇔

PDepNetwork #35

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.8	+7.8	+7.8	+7.7
log₁₀(k(10 bar)/[mole,m,s])	+7.8	+7.8	+7.8	+7.8

Chebyshev(coeffs=[[7.70271,0.153208,-0.0846943,0.0368896],[-0.101826,0.145504,-0.0628536,0.0190864],[-0.0692386,0.0918871,-0.0313745,0.0054693],[-0.0523687,0.0665605,-0.0193818,0.00173338],[-0.0390572,0.0480229,-0.0121912,0.000197997],[-0.0273026,0.032523,-0.00708854,-0.00052209]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -56.14
S298 (cal/mol*K) = -12.20
G298 (kcal/mol) = -52.51

! PDep reaction: PDepNetwork #35 ! Flux pairs: S(164), 2-BTP(1); S(164)(+M)=2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.703e+00 1.532e-01 -8.469e-02 3.689e-02 / CHEB/ -1.018e-01 1.455e-01 -6.285e-02 1.909e-02 / CHEB/ -6.924e-02 9.189e-02 -3.137e-02 5.469e-03 / CHEB/ -5.237e-02 6.656e-02 -1.938e-02 1.733e-03 / CHEB/ -3.906e-02 4.802e-02 -1.219e-02 1.980e-04 / CHEB/ -2.730e-02 3.252e-02 -7.089e-03 -5.221e-04 /

1055.

⇔

PDepNetwork #35

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-5.2	+0.9	+2.9	+3.7
log₁₀(k(10 bar)/[mole,m,s])	-5.3	+0.8	+3.0	+4.0

Chebyshev(coeffs=[[-4.24796,0.212951,-0.169481,0.0140201],[8.10409,0.479922,-0.0825528,0.0307841],[0.218538,0.302296,-0.0633391,0.00518279],[-0.128538,0.193939,-0.0302645,-0.00162934],[-0.123954,0.0993451,-0.00951206,-0.00657104],[-0.086278,0.0365025,0.00405117,-0.00614559]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 18.34
S298 (cal/mol*K) = -7.09
G298 (kcal/mol) = 20.46

! PDep reaction: PDepNetwork #35 ! Flux pairs: S(164), S(132); S(164)(+M)=S(132)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.248e+00 2.130e-01 -1.695e-01 1.402e-02 / CHEB/ 8.104e+00 4.799e-01 -8.255e-02 3.078e-02 / CHEB/ 2.185e-01 3.023e-01 -6.334e-02 5.183e-03 / CHEB/ -1.285e-01 1.939e-01 -3.026e-02 -1.629e-03 / CHEB/ -1.240e-01 9.935e-02 -9.512e-03 -6.571e-03 / CHEB/ -8.628e-02 3.650e-02 4.051e-03 -6.146e-03 /

1056.

⇔

PDepNetwork #35

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-9.3	+1.3	+4.8	+6.2
log₁₀(k(10 bar)/[mole,m,s])	-10.3	+0.5	+4.1	+5.9

Chebyshev(coeffs=[[-8.06645,-1.47047,-0.137588,0.0398515],[15.1696,0.768315,-0.140083,0.0163567],[-0.137144,0.451393,-0.0617203,-0.00610879],[-0.13271,0.199745,-0.0140397,-0.0113737],[-0.0955993,0.0655061,0.00867591,-0.00951185],[-0.0694227,0.0167094,0.0135606,-0.00553318]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 46.41
S298 (cal/mol*K) = 32.63
G298 (kcal/mol) = 36.69

! PDep reaction: PDepNetwork #35 ! Flux pairs: S(164), CF3(45); S(164), S(129); S(164)(+M)=CF3(45)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.066e+00 -1.470e+00 -1.376e-01 3.985e-02 / CHEB/ 1.517e+01 7.683e-01 -1.401e-01 1.636e-02 / CHEB/ -1.371e-01 4.514e-01 -6.172e-02 -6.109e-03 / CHEB/ -1.327e-01 1.997e-01 -1.404e-02 -1.137e-02 / CHEB/ -9.560e-02 6.551e-02 8.676e-03 -9.512e-03 / CHEB/ -6.942e-02 1.671e-02 1.356e-02 -5.533e-03 /

1057.

⇔

PDepNetwork #35

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-4.4	+3.0	+5.5	+6.5
log₁₀(k(10 bar)/[mole,m,s])	-5.4	+1.9	+4.6	+5.8

Chebyshev(coeffs=[[-3.20855,-1.68576,-0.117329,0.0392177],[9.98282,0.438095,-0.119104,0.021815],[0.202044,0.309413,-0.065693,0.00401561],[-0.092573,0.193263,-0.0293809,-0.00328893],[-0.135939,0.0974329,-0.00464897,-0.00588927],[-0.0975178,0.0340796,0.00772001,-0.00532605]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -23.35
S298 (cal/mol*K) = 22.28
G298 (kcal/mol) = -29.98

! PDep reaction: PDepNetwork #35 ! Flux pairs: S(164), HBR(92); S(164), CF3CCH(84); S(164)(+M)=HBR(92)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.209e+00 -1.686e+00 -1.173e-01 3.922e-02 / CHEB/ 9.983e+00 4.381e-01 -1.191e-01 2.181e-02 / CHEB/ 2.020e-01 3.094e-01 -6.569e-02 4.016e-03 / CHEB/ -9.257e-02 1.933e-01 -2.938e-02 -3.289e-03 / CHEB/ -1.359e-01 9.743e-02 -4.649e-03 -5.889e-03 / CHEB/ -9.752e-02 3.408e-02 7.720e-03 -5.326e-03 /

1090.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.1	+4.0	+4.7

H298 (kcal/mol) = -26.81
S298 (cal/mol*K) = -37.81
G298 (kcal/mol) = -15.54

1091.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+3.8	+4.5	+4.9

Arrhenius(A=(0.00252,'m^3/(mol*s)'), n=2.41, Ea=(16.5565,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C""")

H298 (kcal/mol) = -26.81
S298 (cal/mol*K) = -37.81
G298 (kcal/mol) = -15.54

! Template reaction: R_Addition_MultipleBond ! Flux pairs: 2-BTP(1), S(137); S(164), S(137); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C 2-BTP(1)+S(164)=S(137) 2.520000e+03 2.410 3.957 DUPLICATE

133.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.8	+6.0	+6.6	+6.9

Arrhenius(A=(983900,'cm^3/(mol*s)'), n=2.182, Ea=(2446,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -13.79
S298 (cal/mol*K) = 3.02
G298 (kcal/mol) = -14.68

! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), CH3(19); OH(2), H2O(5); OH(2)+CH4(3)=H2O(5)+CH3(19) 9.839000e+05 2.182 2.446

876.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.2	+6.2	+6.2

Arrhenius(A=(1.39e+12,'cm^3/(mol*s)'), n=0, Ea=(-143,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3185 CH3-2 + BrH <=> CH4-2 + Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_N-1BrCClHN->Br_N-1CCCClClClHHHNNN-u2_N-1CClHN->Cl_N-3BrClHINOS->Cl_N-3BrHINOS->I_N-3BrHNOS->O_1CHN->C_N-3BrHNS->H_3BrNS-u1_N-3BrNS->S_1C-u0_N-3BrN->N] family: H_Abstraction""")

H298 (kcal/mol) = -17.57
S298 (cal/mol*K) = -7.55
G298 (kcal/mol) = -15.32

! Template reaction: H_Abstraction ! Flux pairs: CH3(19), CH4(3); HBR(92), BR(90); ! Matched reaction 3185 CH3-2 + BrH <=> CH4-2 + Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_N-1BrCClHN->Br_N-1CCCClClClHHHN ! NN-u2_N-1CClHN->Cl_N-3BrClHINOS->Cl_N-3BrHINOS->I_N-3BrHNOS->O_1CHN->C_N-3BrHNS->H_3BrNS-u1_N-3BrNS->S_1C-u0_N-3BrN->N] ! family: H_Abstraction HBR(92)+CH3(19)=BR(90)+CH4(3) 1.390000e+12 0.000 -0.143

1206.

⇔

PDepNetwork #44

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-1.6	+5.8	+7.8	+8.4
log₁₀(k(10 bar)/[mole,m,s])	-1.6	+5.8	+8.1	+9.0

Chebyshev(coeffs=[[-0.909112,0.358067,-0.0742026,0.000485907],[10.1592,0.646429,-0.124797,-0.00246254],[-0.411794,0.476218,-0.0703475,-0.00900417],[-0.287528,0.287944,-0.0178901,-0.0120835],[-0.175385,0.147312,0.0102271,-0.00921073],[-0.101547,0.0705748,0.0141544,-0.00350796]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -11.30
S298 (cal/mol*K) = -7.92
G298 (kcal/mol) = -8.94

! PDep reaction: PDepNetwork #44 ! Flux pairs: S(379), S(362); S(379)(+M)=S(362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.091e-01 3.581e-01 -7.420e-02 4.859e-04 / CHEB/ 1.016e+01 6.464e-01 -1.248e-01 -2.463e-03 / CHEB/ -4.118e-01 4.762e-01 -7.035e-02 -9.004e-03 / CHEB/ -2.875e-01 2.879e-01 -1.789e-02 -1.208e-02 / CHEB/ -1.754e-01 1.473e-01 1.023e-02 -9.211e-03 / CHEB/ -1.015e-01 7.057e-02 1.415e-02 -3.508e-03 /

1235.

⇔

PDepNetwork #28

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-19.0	-4.9	+0.2	+2.9
log₁₀(k(10 bar)/[mole,m,s])	-19.0	-4.9	+0.2	+2.9

Chebyshev(coeffs=[[-10.6866,-0.0046258,-0.00320905,-0.00177193],[20.4749,-0.00332286,-0.00229971,-0.00126482],[0.544835,-0.00041796,-0.000288887,-0.000158538],[0.144552,0.00159535,0.00110384,0.000606846],[0.0392023,0.00165921,0.00114697,0.000629588],[0.00696265,0.00065968,0.000455316,0.000249282]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #28 ! Flux pairs: 2-BTP(1), S(164); BR(90), BR(90); BR(90)+2-BTP(1)(+M)=BR(90)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.069e+01 -4.626e-03 -3.209e-03 -1.772e-03 / CHEB/ 2.047e+01 -3.323e-03 -2.300e-03 -1.265e-03 / CHEB/ 5.448e-01 -4.180e-04 -2.889e-04 -1.585e-04 / CHEB/ 1.446e-01 1.595e-03 1.104e-03 6.068e-04 / CHEB/ 3.920e-02 1.659e-03 1.147e-03 6.296e-04 / CHEB/ 6.963e-03 6.597e-04 4.553e-04 2.493e-04 / DUPLICATE

1295.

⇔

PDepNetwork #27

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-18.9	-4.7	+0.4	+3.1
log₁₀(k(10 bar)/[mole,m,s])	-18.9	-4.7	+0.4	+3.1

Chebyshev(coeffs=[[-10.5429,-0.00562211,-0.00389716,-0.00214907],[20.5631,-0.00413611,-0.0028594,-0.00156976],[0.552559,-0.000570175,-0.000394112,-0.000216302],[0.140457,0.00188084,0.00130061,0.000714327],[0.0348177,0.00150799,0.00104169,0.000571114],[0.00349113,0.00037475,0.000258542,0.000141446]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #27 ! Flux pairs: 2-BTP(1), S(164); BR(90), BR(90); BR(90)+2-BTP(1)(+M)=BR(90)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.054e+01 -5.622e-03 -3.897e-03 -2.149e-03 / CHEB/ 2.056e+01 -4.136e-03 -2.859e-03 -1.570e-03 / CHEB/ 5.526e-01 -5.702e-04 -3.941e-04 -2.163e-04 / CHEB/ 1.405e-01 1.881e-03 1.301e-03 7.143e-04 / CHEB/ 3.482e-02 1.508e-03 1.042e-03 5.711e-04 / CHEB/ 3.491e-03 3.747e-04 2.585e-04 1.414e-04 / DUPLICATE

4457.

⇔

PDepNetwork #244

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-6.5	+0.9	+2.1	+1.9
log₁₀(k(10 bar)/[mole,m,s])	-5.9	+1.4	+2.6	+2.6

Chebyshev(coeffs=[[-0.963147,1.48311,-0.13593,-0.0129917],[10.9616,-0.259554,-0.0363056,0.0118386],[-1.72511,0.248229,0.00333725,-0.0181802],[-0.593305,0.13586,-0.0187565,-0.00599239],[-0.239146,0.0466221,0.0169741,-0.00210099],[-0.113502,0.0266426,0.0133375,-0.00951423]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -69.20
S298 (cal/mol*K) = -42.58
G298 (kcal/mol) = -56.51

! PDep reaction: PDepNetwork #244 ! Flux pairs: CF2(43), 2-BTP(1); S(125), 2-BTP(1); CF2(43)+S(125)(+M)=2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.631e-01 1.483e+00 -1.359e-01 -1.299e-02 / CHEB/ 1.096e+01 -2.596e-01 -3.631e-02 1.184e-02 / CHEB/ -1.725e+00 2.482e-01 3.337e-03 -1.818e-02 / CHEB/ -5.933e-01 1.359e-01 -1.876e-02 -5.992e-03 / CHEB/ -2.391e-01 4.662e-02 1.697e-02 -2.101e-03 / CHEB/ -1.135e-01 2.664e-02 1.334e-02 -9.514e-03 /

494.

⇔

PDepNetwork #5

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+0.3	+7.1	+8.1	+8.1
log₁₀(k(10 bar)/[mole,m,s])	+1.1	+7.8	+8.9	+8.9

Chebyshev(coeffs=[[-0.298548,1.73154,-0.086933,-0.0151422],[10.4317,-0.209963,-0.0623287,-0.00760765],[-1.6779,0.193707,0.0424557,-0.0011384],[-0.521586,0.173095,0.0142707,-0.0124933],[-0.147538,0.0128668,-0.00305906,-0.0022899],[-0.0857864,-0.0186137,0.018669,0.00618092]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -5.28
S298 (cal/mol*K) = 37.47
G298 (kcal/mol) = -16.45

! PDep reaction: PDepNetwork #5 ! Flux pairs: S(132), CF2(43); S(132), S(125); S(132)(+M)=CF2(43)+S(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.985e-01 1.732e+00 -8.693e-02 -1.514e-02 / CHEB/ 1.043e+01 -2.100e-01 -6.233e-02 -7.608e-03 / CHEB/ -1.678e+00 1.937e-01 4.246e-02 -1.138e-03 / CHEB/ -5.216e-01 1.731e-01 1.427e-02 -1.249e-02 / CHEB/ -1.475e-01 1.287e-02 -3.059e-03 -2.290e-03 / CHEB/ -8.579e-02 -1.861e-02 1.867e-02 6.181e-03 /

4462.

⇔

PDepNetwork #244

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-9.1	-0.5	+1.6	+2.2
log₁₀(k(10 bar)/[mole,m,s])	-9.4	-0.9	+1.3	+2.0

Chebyshev(coeffs=[[-2.82823,-0.381455,-0.108486,-0.0143133],[12.651,-0.123319,-0.0111988,0.00735218],[-1.00458,0.233509,0.0135211,-0.0163781],[-0.313757,0.095193,-0.00958932,-0.00324046],[-0.153221,0.0204565,0.0176375,0.000219723],[-0.101776,0.0120999,0.0109294,-0.00588339]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -36.41
S298 (cal/mol*K) = -8.10
G298 (kcal/mol) = -33.99

! PDep reaction: PDepNetwork #244 ! Flux pairs: S(125), CF3CCH(84); CF2(43), HBR(92); CF2(43)+S(125)(+M)=HBR(92)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.828e+00 -3.815e-01 -1.085e-01 -1.431e-02 / CHEB/ 1.265e+01 -1.233e-01 -1.120e-02 7.352e-03 / CHEB/ -1.005e+00 2.335e-01 1.352e-02 -1.638e-02 / CHEB/ -3.138e-01 9.519e-02 -9.589e-03 -3.240e-03 / CHEB/ -1.532e-01 2.046e-02 1.764e-02 2.197e-04 / CHEB/ -1.018e-01 1.210e-02 1.093e-02 -5.883e-03 /

1058.

⇔

PDepNetwork #35

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-7.6	+3.0	+5.3	+5.7
log₁₀(k(10 bar)/[mole,m,s])	-7.9	+2.6	+5.0	+5.6

Chebyshev(coeffs=[[-7.82468,-0.134993,-0.171044,0.0246414],[15.829,-0.0894371,-0.131966,0.0110764],[-1.78932,0.301273,-0.000502203,-0.0017185],[-0.585256,0.273402,-0.0174804,-0.0185552],[-0.250832,0.0843604,-0.0231083,-0.00792092],[-0.152228,0.0242875,0.00969527,0.00206723]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 13.06
S298 (cal/mol*K) = 30.37
G298 (kcal/mol) = 4.01

! PDep reaction: PDepNetwork #35 ! Flux pairs: S(164), CF2(43); S(164), S(125); S(164)(+M)=CF2(43)+S(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.825e+00 -1.350e-01 -1.710e-01 2.464e-02 / CHEB/ 1.583e+01 -8.944e-02 -1.320e-01 1.108e-02 / CHEB/ -1.789e+00 3.013e-01 -5.022e-04 -1.719e-03 / CHEB/ -5.853e-01 2.734e-01 -1.748e-02 -1.856e-02 / CHEB/ -2.508e-01 8.436e-02 -2.311e-02 -7.921e-03 / CHEB/ -1.522e-01 2.429e-02 9.695e-03 2.067e-03 /

1398.

⇔

PDepNetwork #56

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-20.2	-6.1	-1.3	+1.2
log₁₀(k(10 bar)/[mole,m,s])	-20.2	-6.1	-1.3	+1.2

Chebyshev(coeffs=[[-12.1654,-0.0222895,-0.0153102,-0.00831429],[20.5855,0.0169774,0.0115787,0.00621159],[0.184979,0.000548834,0.000421934,0.000270486],[0.0326521,0.000181683,0.000127009,7.10549e-05],[0.00361301,7.50625e-05,5.25099e-05,2.93943e-05],[-0.00309577,4.94918e-05,3.44428e-05,1.91181e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #56 ! Flux pairs: 2-BTP(1), S(164); S(125), S(125); S(125)+2-BTP(1)(+M)=S(125)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.217e+01 -2.229e-02 -1.531e-02 -8.314e-03 / CHEB/ 2.059e+01 1.698e-02 1.158e-02 6.212e-03 / CHEB/ 1.850e-01 5.488e-04 4.219e-04 2.705e-04 / CHEB/ 3.265e-02 1.817e-04 1.270e-04 7.105e-05 / CHEB/ 3.613e-03 7.506e-05 5.251e-05 2.939e-05 / CHEB/ -3.096e-03 4.949e-05 3.444e-05 1.912e-05 / DUPLICATE

1446.

⇔

PDepNetwork #55

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-21.7	-7.0	-1.9	+0.7
log₁₀(k(10 bar)/[mole,m,s])	-21.7	-7.0	-1.9	+0.7

Chebyshev(coeffs=[[-13.5104,-0.00321855,-0.00223689,-0.00123888],[21.4515,-3.19013e-05,-2.20906e-05,-1.21608e-05],[0.271377,0.00024997,0.000173434,9.57857e-05],[0.0657027,9.55917e-05,6.63421e-05,3.66569e-05],[0.0149165,5.78641e-05,4.01981e-05,2.22475e-05],[-0.00073312,5.22192e-05,3.62717e-05,2.00699e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #55 ! Flux pairs: 2-BTP(1), S(164); S(125), S(125); S(125)+2-BTP(1)(+M)=S(125)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.351e+01 -3.219e-03 -2.237e-03 -1.239e-03 / CHEB/ 2.145e+01 -3.190e-05 -2.209e-05 -1.216e-05 / CHEB/ 2.714e-01 2.500e-04 1.734e-04 9.579e-05 / CHEB/ 6.570e-02 9.559e-05 6.634e-05 3.666e-05 / CHEB/ 1.492e-02 5.786e-05 4.020e-05 2.225e-05 / CHEB/ -7.331e-04 5.222e-05 3.627e-05 2.007e-05 / DUPLICATE

1492.

⇔

PDepNetwork #54

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-21.4	-6.8	-1.7	+0.9
log₁₀(k(10 bar)/[mole,m,s])	-21.4	-6.8	-1.7	+0.9

Chebyshev(coeffs=[[-13.2433,-0.0256928,-0.0176279,-0.00955457],[21.306,0.0169389,0.0115154,0.00614332],[0.283696,0.000579147,0.00044328,0.000282509],[0.0645487,0.00045316,0.000312459,0.000170822],[0.0140811,0.000253598,0.000175729,9.68466e-05],[0.000665835,0.000136825,9.49298e-05,5.24259e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #54 ! Flux pairs: 2-BTP(1), S(164); S(125), S(125); S(125)+2-BTP(1)(+M)=S(125)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.324e+01 -2.569e-02 -1.763e-02 -9.555e-03 / CHEB/ 2.131e+01 1.694e-02 1.152e-02 6.143e-03 / CHEB/ 2.837e-01 5.791e-04 4.433e-04 2.825e-04 / CHEB/ 6.455e-02 4.532e-04 3.125e-04 1.708e-04 / CHEB/ 1.408e-02 2.536e-04 1.757e-04 9.685e-05 / CHEB/ 6.658e-04 1.368e-04 9.493e-05 5.243e-05 / DUPLICATE

1536.

⇔

PDepNetwork #53

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-21.6	-7.1	-1.9	+0.9
log₁₀(k(10 bar)/[mole,m,s])	-21.6	-7.1	-1.9	+0.9

Chebyshev(coeffs=[[-13.2944,-0.00531591,-0.00369079,-0.00204067],[21.1915,0.00103538,0.00071724,0.000395087],[0.464401,0.00039647,0.00027465,0.000151292],[0.137468,2.89576e-05,2.01847e-05,1.12332e-05],[0.0467235,-1.03985e-06,-6.43222e-07,-2.83552e-07],[0.0151104,1.47416e-05,1.02441e-05,5.67247e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #53 ! Flux pairs: 2-BTP(1), S(164); S(125), S(125); S(125)+2-BTP(1)(+M)=S(125)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.329e+01 -5.316e-03 -3.691e-03 -2.041e-03 / CHEB/ 2.119e+01 1.035e-03 7.172e-04 3.951e-04 / CHEB/ 4.644e-01 3.965e-04 2.747e-04 1.513e-04 / CHEB/ 1.375e-01 2.896e-05 2.018e-05 1.123e-05 / CHEB/ 4.672e-02 -1.040e-06 -6.432e-07 -2.836e-07 / CHEB/ 1.511e-02 1.474e-05 1.024e-05 5.672e-06 / DUPLICATE

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(31610,'cm^3/(mol*s)'), n=2.42, Ea=(-1928,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -15.96
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -14.66

! Library reaction: FFCM1(-) ! Flux pairs: OH(2), H2O(5); OH(2), O(9); OH(2)+OH(2)=O(9)+H2O(5) 3.161000e+04 2.420 -1.928

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.8	+3.4	+3.1	+2.9
log₁₀(k(10 bar)/[mole,m,s])	+4.8	+4.4	+4.1	+3.9

ThirdBody(arrheniusLow=Arrhenius(A=(6.16e+15,'cm^6/(mol^2*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 0, Molecule(smiles="[He]"): 0, Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12.0, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})

H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80

! Library reaction: FFCM1(-) ! Flux pairs: O(9), O2(4); O(9), O2(4); O(9)+O(9)+M=O2(4)+M 6.160e+15 -0.500 0.000 H2(10)/2.50/ CO(15)/1.90/ H2O(5)/12.00/ CH4(3)/2.00/ CH2O(20)/2.50/ C2H6(31)/3.00/

132.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+5.7	+6.6	+7.1

Arrhenius(A=(6.786e+08,'cm^3/(mol*s)'), n=1.56, Ea=(8485,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 2.17
S298 (cal/mol*K) = 7.36
G298 (kcal/mol) = -0.02

! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), CH3(19); O(9), OH(2); O(9)+CH4(3)=OH(2)+CH3(19) 6.786000e+08 1.560 8.485

18.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.3	+7.3	+7.3

Arrhenius(A=(1.609e+13,'cm^3/(mol*s)'), n=0, Ea=(-445,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -53.64
S298 (cal/mol*K) = -0.26
G298 (kcal/mol) = -53.56

! Library reaction: FFCM1(-) ! Flux pairs: HO2(13), O2(4); O(9), OH(2); O(9)+HO2(13)=O2(4)+OH(2) 1.609000e+13 0.000 -0.445

19.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.2	+7.3	+7.6

MultiArrhenius(arrhenius=[Arrhenius(A=(7.347e+12,'cm^3/(mol*s)'), n=0, Ea=(-1093,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.534e+14,'cm^3/(mol*s)'), n=0, Ea=(10930,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -69.60
S298 (cal/mol*K) = -4.60
G298 (kcal/mol) = -68.23

! Library reaction: FFCM1(-) OH(2)+HO2(13)=O2(4)+H2O(5) 7.347000e+12 0.000 -1.093 DUPLICATE ! Library reaction: FFCM1(-) OH(2)+HO2(13)=O2(4)+H2O(5) 4.534000e+14 0.000 10.930 DUPLICATE

99.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.6	+6.8

Arrhenius(A=(126900,'cm^3/(mol*s)'), n=2.228, Ea=(-3022,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -55.81
S298 (cal/mol*K) = -7.62
G298 (kcal/mol) = -53.54

! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CH4(3); HO2(13), O2(4); HO2(13)+CH3(19)=O2(4)+CH4(3) 1.269000e+05 2.228 -3.022

533.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.0	+7.2

Arrhenius(A=(8.69e+09,'cm^3/(mol*s)'), n=1, Ea=(468,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3189 Br-2 + HO2-4 <=> BrH-2 + O2-2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_1BrCClHN->Br_3BrClHINOS-u1_3BrClHINOS->O_Ext-3O-R_N-4R!H-u0] family: H_Abstraction""")

H298 (kcal/mol) = -38.24
S298 (cal/mol*K) = -0.07
G298 (kcal/mol) = -38.22

! Template reaction: H_Abstraction ! Flux pairs: BR(90), HBR(92); HO2(13), O2(4); ! Matched reaction 3189 Br-2 + HO2-4 <=> BrH-2 + O2-2 in H_Abstraction/training ! This reaction matched rate rule ! [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_1BrCClHN->Br_3BrClHINOS-u1_3BrClHINOS->O_Ext-3O-R_N-4R!H-u0] ! family: H_Abstraction BR(90)+HO2(13)=O2(4)+HBR(92) 8.690000e+09 1.000 0.468

1571.

⇔

PDepNetwork #61

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-17.7	-3.6	+0.9	+3.1
log₁₀(k(10 bar)/[mole,m,s])	-16.7	-2.6	+1.9	+4.1

Chebyshev(coeffs=[[-15.9449,1.99719,-0.00195049,-0.00107948],[20.5495,0.00262141,0.00181958,0.00100566],[-0.124946,-0.000257453,-0.000177439,-9.69092e-05],[-0.10973,0.000258772,0.000179286,9.87834e-05],[-0.0310331,-0.000141287,-9.78401e-05,-5.38638e-05],[-0.020341,2.06735e-05,1.42891e-05,7.84162e-06]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 65.49
S298 (cal/mol*K) = 27.69
G298 (kcal/mol) = 57.24

! PDep reaction: PDepNetwork #61 ! Flux pairs: HO2(13), O(9); HO2(13), OH(2); HO2(13)(+M)=O(9)+OH(2)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.594e+01 1.997e+00 -1.950e-03 -1.079e-03 / CHEB/ 2.055e+01 2.621e-03 1.820e-03 1.006e-03 / CHEB/ -1.249e-01 -2.575e-04 -1.774e-04 -9.691e-05 / CHEB/ -1.097e-01 2.588e-04 1.793e-04 9.878e-05 / CHEB/ -3.103e-02 -1.413e-04 -9.784e-05 -5.386e-05 / CHEB/ -2.034e-02 2.067e-05 1.429e-05 7.842e-06 /

1574.

⇔

PDepNetwork #36

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.3	+6.3	+6.1	+5.9
log₁₀(k(10 bar)/[mole,m,s])	+6.3	+6.3	+6.1	+5.9

Chebyshev(coeffs=[[12.1713,-0.0179292,-0.012333,-0.00671392],[-0.0836201,0.0160719,0.0110061,0.00594607],[-0.206423,0.000872903,0.000639231,0.000383669],[-0.102029,0.000148353,0.000104751,5.95451e-05],[-0.0436207,-0.000116493,-7.98592e-05,-4.32198e-05],[-0.0137263,-0.000141136,-9.76892e-05,-5.37375e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -33.60
S298 (cal/mol*K) = -12.20
G298 (kcal/mol) = -29.96

! PDep reaction: PDepNetwork #36 ! Flux pairs: S(164), 2-BTP(1); O2(4), O2(157); O2(4)+S(164)(+M)=O2(157)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.217e+01 -1.793e-02 -1.233e-02 -6.714e-03 / CHEB/ -8.362e-02 1.607e-02 1.101e-02 5.946e-03 / CHEB/ -2.064e-01 8.729e-04 6.392e-04 3.837e-04 / CHEB/ -1.020e-01 1.484e-04 1.048e-04 5.955e-05 / CHEB/ -4.362e-02 -1.165e-04 -7.986e-05 -4.322e-05 / CHEB/ -1.373e-02 -1.411e-04 -9.769e-05 -5.374e-05 / DUPLICATE

1575.

⇔

PDepNetwork #36

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.3	+6.5	+6.4	+6.2
log₁₀(k(10 bar)/[mole,m,s])	+6.3	+6.5	+6.4	+6.2

Chebyshev(coeffs=[[12.2103,-0.00712866,-0.00487528,-0.00262794],[0.15862,0.00615222,0.00417251,0.00221674],[-0.181573,-0.000123293,-6.16873e-05,-1.23368e-05],[-0.103818,0.000306794,0.000211699,0.000115878],[-0.0469885,2.90661e-05,2.1154e-05,1.25861e-05],[-0.0152367,-3.83041e-05,-2.62419e-05,-1.41862e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -56.14
S298 (cal/mol*K) = -12.20
G298 (kcal/mol) = -52.51

! PDep reaction: PDepNetwork #36 ! Flux pairs: S(164), 2-BTP(1); O2(4), O2(4); O2(4)+S(164)(+M)=O2(4)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.221e+01 -7.129e-03 -4.875e-03 -2.628e-03 / CHEB/ 1.586e-01 6.152e-03 4.173e-03 2.217e-03 / CHEB/ -1.816e-01 -1.233e-04 -6.169e-05 -1.234e-05 / CHEB/ -1.038e-01 3.068e-04 2.117e-04 1.159e-04 / CHEB/ -4.699e-02 2.907e-05 2.115e-05 1.259e-05 / CHEB/ -1.524e-02 -3.830e-05 -2.624e-05 -1.419e-05 / DUPLICATE

1315.

⇔

PDepNetwork #34

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.0	+7.0	+7.0	+7.0
log₁₀(k(10 bar)/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Chebyshev(coeffs=[[13.0033,-0.0127716,-0.00876476,-0.00475264],[0.00641245,0.0166846,0.0114161,0.006159],[-0.00512122,-0.00476245,-0.00321879,-0.00169975],[-0.00109143,4.83937e-05,8.86782e-06,-1.75709e-05],[-9.34705e-05,0.000449521,0.000312622,0.000173285],[2.78839e-05,0.000114977,8.13274e-05,4.63427e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -13.29
S298 (cal/mol*K) = -4.19
G298 (kcal/mol) = -12.04

! PDep reaction: PDepNetwork #34 ! Flux pairs: S(129), S(479); O2(4), O(9); O2(4)+S(129)(+M)=O(9)+S(479)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.300e+01 -1.277e-02 -8.765e-03 -4.753e-03 / CHEB/ 6.412e-03 1.668e-02 1.142e-02 6.159e-03 / CHEB/ -5.121e-03 -4.762e-03 -3.219e-03 -1.700e-03 / CHEB/ -1.091e-03 4.839e-05 8.868e-06 -1.757e-05 / CHEB/ -9.347e-05 4.495e-04 3.126e-04 1.733e-04 / CHEB/ 2.788e-05 1.150e-04 8.133e-05 4.634e-05 /

1725.

⇔

PDepNetwork #67

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-47.8	-19.0	-9.3	-4.5
log₁₀(k(10 bar)/[mole,m,s])	-46.8	-18.0	-8.3	-3.5

Chebyshev(coeffs=[[-43.8991,1.99955,-0.000314459,-0.000174534],[42.2421,0.00024001,0.000166997,9.26644e-05],[0.0515027,-8.97764e-05,-6.24563e-05,-3.46474e-05],[0.0624796,-5.83683e-05,-4.06167e-05,-2.25417e-05],[0.0180344,-1.51895e-05,-1.05694e-05,-5.86548e-06],[-0.0110304,8.72249e-07,6.09123e-07,3.40024e-07]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 132.42
S298 (cal/mol*K) = 32.14
G298 (kcal/mol) = 122.84

! PDep reaction: PDepNetwork #67 ! Flux pairs: S(479), O(9); S(479), S(129); S(479)(+M)=O(9)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.390e+01 2.000e+00 -3.145e-04 -1.745e-04 / CHEB/ 4.224e+01 2.400e-04 1.670e-04 9.266e-05 / CHEB/ 5.150e-02 -8.978e-05 -6.246e-05 -3.465e-05 / CHEB/ 6.248e-02 -5.837e-05 -4.062e-05 -2.254e-05 / CHEB/ 1.803e-02 -1.519e-05 -1.057e-05 -5.865e-06 / CHEB/ -1.103e-02 8.722e-07 6.091e-07 3.400e-07 /

3523.

⇔

PDepNetwork #182

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.0	+4.3	+4.1	+3.9
log₁₀(k(10 bar)/[mole,m,s])	+5.5	+5.1	+5.0	+4.9

Chebyshev(coeffs=[[10.5412,1.26171,-0.138503,-0.0120554],[-0.549894,0.675505,0.0824097,-0.00817485],[-0.168643,0.0510982,0.0344664,0.00912786],[0.0152994,-0.024935,-0.000810142,0.0019257],[0.0290881,-0.0089738,-0.00214831,-0.000459973],[0.00666763,0.00083817,0.000535466,1.81847e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -15.01
S298 (cal/mol*K) = -28.76
G298 (kcal/mol) = -6.44

! PDep reaction: PDepNetwork #182 ! Flux pairs: BR(90), S(479); CH2CO(28), S(479); BR(90)+CH2CO(28)(+M)=S(479)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.054e+01 1.262e+00 -1.385e-01 -1.206e-02 / CHEB/ -5.499e-01 6.755e-01 8.241e-02 -8.175e-03 / CHEB/ -1.686e-01 5.110e-02 3.447e-02 9.128e-03 / CHEB/ 1.530e-02 -2.493e-02 -8.101e-04 1.926e-03 / CHEB/ 2.909e-02 -8.974e-03 -2.148e-03 -4.600e-04 / CHEB/ 6.668e-03 8.382e-04 5.355e-04 1.818e-05 /

1792.

⇔

PDepNetwork #85

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-19.8	-5.8	-1.1	+1.3
log₁₀(k(10 bar)/[mole,m,s])	-19.8	-5.8	-1.1	+1.3

Chebyshev(coeffs=[[-11.7831,-0.0237866,-0.0163261,-0.00885451],[20.2983,0.0177682,0.0121054,0.0064825],[0.155181,0.0012079,0.000877837,0.000520994],[0.00438479,0.000621065,0.000430998,0.000238154],[-0.0154591,0.000238726,0.000166715,9.30635e-05],[-0.0137295,7.76575e-05,5.4551e-05,3.07422e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #85 ! Flux pairs: 2-BTP(1), S(164); CH2CO(28), CH2CO(28); CH2CO(28)+2-BTP(1)(+M)=CH2CO(28)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.178e+01 -2.379e-02 -1.633e-02 -8.855e-03 / CHEB/ 2.030e+01 1.777e-02 1.211e-02 6.483e-03 / CHEB/ 1.552e-01 1.208e-03 8.778e-04 5.210e-04 / CHEB/ 4.385e-03 6.211e-04 4.310e-04 2.382e-04 / CHEB/ -1.546e-02 2.387e-04 1.667e-04 9.306e-05 / CHEB/ -1.373e-02 7.766e-05 5.455e-05 3.074e-05 / DUPLICATE

1835.

⇔

PDepNetwork #84

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-26.3	-9.4	-3.8	-1.0
log₁₀(k(10 bar)/[mole,m,s])	-26.3	-9.4	-3.8	-1.0

Chebyshev(coeffs=[[-18.0038,-0.0219866,-0.0150901,-0.00818367],[24.6292,0.0191994,0.0131078,0.00704468],[0.0719979,0.00192868,0.00137735,0.00079636],[-0.0489441,0.000429382,0.000301703,0.000170129],[-0.0324337,-0.000235218,-0.000159952,-8.53658e-05],[-0.0121188,-0.000291677,-0.000201363,-0.000110284]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #84 ! Flux pairs: 2-BTP(1), S(164); CH2CO(28), CH2CO(28); CH2CO(28)+2-BTP(1)(+M)=CH2CO(28)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.800e+01 -2.199e-02 -1.509e-02 -8.184e-03 / CHEB/ 2.463e+01 1.920e-02 1.311e-02 7.045e-03 / CHEB/ 7.200e-02 1.929e-03 1.377e-03 7.964e-04 / CHEB/ -4.894e-02 4.294e-04 3.017e-04 1.701e-04 / CHEB/ -3.243e-02 -2.352e-04 -1.600e-04 -8.537e-05 / CHEB/ -1.212e-02 -2.917e-04 -2.014e-04 -1.103e-04 / DUPLICATE

1883.

⇔

PDepNetwork #83

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-19.7	-6.2	-1.5	+0.9
log₁₀(k(10 bar)/[mole,m,s])	-19.7	-6.2	-1.5	+0.9

Chebyshev(coeffs=[[-11.7136,-0.0195886,-0.0134853,-0.00735112],[19.7333,0.0131708,0.00900695,0.00485448],[0.251418,0.000767711,0.000554655,0.000326376],[0.0485539,0.000364545,0.000253568,0.000140641],[0.00363616,0.000236821,0.00016432,9.076e-05],[-0.00686077,0.000154847,0.000107429,5.93246e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #83 ! Flux pairs: 2-BTP(1), S(164); CH2CO(28), CH2CO(28); CH2CO(28)+2-BTP(1)(+M)=CH2CO(28)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.171e+01 -1.959e-02 -1.349e-02 -7.351e-03 / CHEB/ 1.973e+01 1.317e-02 9.007e-03 4.854e-03 / CHEB/ 2.514e-01 7.677e-04 5.547e-04 3.264e-04 / CHEB/ 4.855e-02 3.645e-04 2.536e-04 1.406e-04 / CHEB/ 3.636e-03 2.368e-04 1.643e-04 9.076e-05 / CHEB/ -6.861e-03 1.548e-04 1.074e-04 5.932e-05 / DUPLICATE

1933.

⇔

PDepNetwork #82

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-21.0	-6.7	-1.7	+0.8
log₁₀(k(10 bar)/[mole,m,s])	-21.0	-6.7	-1.7	+0.8

Chebyshev(coeffs=[[-12.931,-0.0237064,-0.0162717,-0.00882561],[20.9282,0.0177483,0.0120918,0.00647508],[0.231951,0.00105696,0.000773717,0.000464041],[0.0406222,0.00043723,0.000303934,0.000168423],[0.00626772,9.09118e-05,6.43459e-05,3.66982e-05],[-3.23437e-05,-1.20535e-05,-7.74605e-06,-3.71257e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #82 ! Flux pairs: 2-BTP(1), S(164); CH2CO(28), CH2CO(28); CH2CO(28)+2-BTP(1)(+M)=CH2CO(28)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.293e+01 -2.371e-02 -1.627e-02 -8.826e-03 / CHEB/ 2.093e+01 1.775e-02 1.209e-02 6.475e-03 / CHEB/ 2.320e-01 1.057e-03 7.737e-04 4.640e-04 / CHEB/ 4.062e-02 4.372e-04 3.039e-04 1.684e-04 / CHEB/ 6.268e-03 9.091e-05 6.435e-05 3.670e-05 / CHEB/ -3.234e-05 -1.205e-05 -7.746e-06 -3.713e-06 / DUPLICATE

1972.

⇔

PDepNetwork #81

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-25.7	-8.8	-3.1	-0.3
log₁₀(k(10 bar)/[mole,m,s])	-25.7	-8.9	-3.1	-0.3

Chebyshev(coeffs=[[-17.2779,-0.0228346,-0.0156784,-0.0085085],[24.4661,0.0175585,0.0119774,0.00642781],[0.219424,0.00177693,0.00126736,0.000731313],[-0.00509118,0.000980881,0.000680098,0.000375222],[-0.032112,0.000321682,0.000224872,0.000125732],[-0.0234798,1.80784e-06,2.66757e-06,2.76781e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #81 ! Flux pairs: 2-BTP(1), S(164); CH2CO(28), CH2CO(28); CH2CO(28)+2-BTP(1)(+M)=CH2CO(28)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.728e+01 -2.283e-02 -1.568e-02 -8.508e-03 / CHEB/ 2.447e+01 1.756e-02 1.198e-02 6.428e-03 / CHEB/ 2.194e-01 1.777e-03 1.267e-03 7.313e-04 / CHEB/ -5.091e-03 9.809e-04 6.801e-04 3.752e-04 / CHEB/ -3.211e-02 3.217e-04 2.249e-04 1.257e-04 / CHEB/ -2.348e-02 1.808e-06 2.668e-06 2.768e-06 / DUPLICATE

2015.

⇔

PDepNetwork #80

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-18.2	-4.8	-0.2	+2.1
log₁₀(k(10 bar)/[mole,m,s])	-18.2	-4.8	-0.2	+2.1

Chebyshev(coeffs=[[-10.199,-0.0257085,-0.0176352,-0.00955528],[19.4212,0.0174833,0.011888,0.00634442],[0.254934,0.000959267,0.000706722,0.000427729],[0.0411428,0.000726466,0.000501863,0.000275224],[-0.00390999,0.000443091,0.000307123,0.000169339],[-0.012171,0.000257346,0.00017859,9.86663e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #80 ! Flux pairs: 2-BTP(1), S(164); CH2CO(28), CH2CO(28); CH2CO(28)+2-BTP(1)(+M)=CH2CO(28)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.020e+01 -2.571e-02 -1.764e-02 -9.555e-03 / CHEB/ 1.942e+01 1.748e-02 1.189e-02 6.344e-03 / CHEB/ 2.549e-01 9.593e-04 7.067e-04 4.277e-04 / CHEB/ 4.114e-02 7.265e-04 5.019e-04 2.752e-04 / CHEB/ -3.910e-03 4.431e-04 3.071e-04 1.693e-04 / CHEB/ -1.217e-02 2.573e-04 1.786e-04 9.867e-05 / DUPLICATE

2080.

⇔

PDepNetwork #93

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.8	+7.3	+8.5	+8.8
log₁₀(k(10 bar)/[mole,m,s])	+2.8	+7.4	+8.8	+9.3

Chebyshev(coeffs=[[3.13676,0.385066,-0.098969,0.00433483],[6.0831,0.658313,-0.151487,-0.00148254],[-0.336465,0.424861,-0.0630148,-0.0160567],[-0.231426,0.230574,-0.00500151,-0.0177018],[-0.146035,0.128657,0.00957971,-0.0103082],[-0.0955533,0.0810807,0.00689119,-0.00436399]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -9.06
S298 (cal/mol*K) = -1.21
G298 (kcal/mol) = -8.70

! PDep reaction: PDepNetwork #93 ! Flux pairs: S(380), S(362); S(380)(+M)=S(362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.137e+00 3.851e-01 -9.897e-02 4.335e-03 / CHEB/ 6.083e+00 6.583e-01 -1.515e-01 -1.483e-03 / CHEB/ -3.365e-01 4.249e-01 -6.301e-02 -1.606e-02 / CHEB/ -2.314e-01 2.306e-01 -5.002e-03 -1.770e-02 / CHEB/ -1.460e-01 1.287e-01 9.580e-03 -1.031e-02 / CHEB/ -9.555e-02 8.108e-02 6.891e-03 -4.364e-03 /

1250.

⇔

PDepNetwork #44

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-5.1	+3.9	+6.4	+7.2
log₁₀(k(10 bar)/[mole,m,s])	-5.9	+3.3	+6.1	+7.4

Chebyshev(coeffs=[[-4.18725,-0.942768,-0.280866,0.0207936],[12.0785,1.27638,-0.200142,-0.0444447],[-0.22085,0.557795,-0.0157259,-0.0245991],[-0.349497,0.272988,0.0123538,-0.00518106],[-0.171739,0.180938,0.0124316,-0.0063513],[-0.0597855,0.113017,0.0146922,-0.00596063]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -2.24
S298 (cal/mol*K) = -6.70
G298 (kcal/mol) = -0.24

! PDep reaction: PDepNetwork #44 ! Flux pairs: S(379), S(380); S(379)(+M)=S(380)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.187e+00 -9.428e-01 -2.809e-01 2.079e-02 / CHEB/ 1.208e+01 1.276e+00 -2.001e-01 -4.444e-02 / CHEB/ -2.208e-01 5.578e-01 -1.573e-02 -2.460e-02 / CHEB/ -3.495e-01 2.730e-01 1.235e-02 -5.181e-03 / CHEB/ -1.717e-01 1.809e-01 1.243e-02 -6.351e-03 / CHEB/ -5.979e-02 1.130e-01 1.469e-02 -5.961e-03 /

1234.

⇔

PDepNetwork #28

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.5	+5.2	+4.8	+4.5
log₁₀(k(10 bar)/[mole,m,s])	+6.0	+5.9	+5.7	+5.5

Chebyshev(coeffs=[[11.1557,1.18139,-0.152804,-0.0119479],[-0.561232,0.740896,0.0603137,-0.0211407],[-0.18507,0.0717803,0.0538641,0.00949722],[-0.08263,-0.00361208,0.018181,0.00749845],[-0.0547209,-0.00102332,0.00658304,0.0038525],[-0.014062,-0.010213,-0.00102071,0.00195984]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -10.41
S298 (cal/mol*K) = -25.07
G298 (kcal/mol) = -2.94

! PDep reaction: PDepNetwork #28 ! Flux pairs: BR(90), S(144); 2-BTP(1), S(144); BR(90)+2-BTP(1)(+M)=S(144)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.116e+01 1.181e+00 -1.528e-01 -1.195e-02 / CHEB/ -5.612e-01 7.409e-01 6.031e-02 -2.114e-02 / CHEB/ -1.851e-01 7.178e-02 5.386e-02 9.497e-03 / CHEB/ -8.263e-02 -3.612e-03 1.818e-02 7.498e-03 / CHEB/ -5.472e-02 -1.023e-03 6.583e-03 3.853e-03 / CHEB/ -1.406e-02 -1.021e-02 -1.021e-03 1.960e-03 / DUPLICATE

1304.

⇔

PDepNetwork #27

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.5	+5.2	+4.8	+4.5
log₁₀(k(10 bar)/[mole,m,s])	+6.0	+5.9	+5.7	+5.5

Chebyshev(coeffs=[[11.1621,1.17397,-0.151818,-0.0115724],[-0.57287,0.754405,0.0584986,-0.0218215],[-0.176591,0.0618904,0.0552528,0.00999003],[-0.0868489,0.0014695,0.0173643,0.00725528],[-0.0545065,-0.00151379,0.00684336,0.00385855],[-0.0115466,-0.0128369,-0.000883734,0.00211293]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -10.41
S298 (cal/mol*K) = -25.07
G298 (kcal/mol) = -2.94

! PDep reaction: PDepNetwork #27 ! Flux pairs: BR(90), S(144); 2-BTP(1), S(144); BR(90)+2-BTP(1)(+M)=S(144)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.116e+01 1.174e+00 -1.518e-01 -1.157e-02 / CHEB/ -5.729e-01 7.544e-01 5.850e-02 -2.182e-02 / CHEB/ -1.766e-01 6.189e-02 5.525e-02 9.990e-03 / CHEB/ -8.685e-02 1.470e-03 1.736e-02 7.255e-03 / CHEB/ -5.451e-02 -1.514e-03 6.843e-03 3.859e-03 / CHEB/ -1.155e-02 -1.284e-02 -8.837e-04 2.113e-03 / DUPLICATE

2171.

⇔

PDepNetwork #96

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-20.5	-3.8	+1.8	+4.6
log₁₀(k(10 bar)/[mole,m,s])	-19.5	-2.8	+2.8	+5.6

Chebyshev(coeffs=[[-17.7572,1.99494,-0.00350816,-0.00193631],[23.6514,-0.00346362,-0.00239566,-0.00131625],[0.505789,-0.000746998,-0.000516803,-0.000284068],[-0.0327181,0.00173389,0.00119953,0.000659296],[-0.0724343,0.00173743,0.00120038,0.000658299],[-0.00932898,0.000667919,0.000460389,0.000251495]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 66.55
S298 (cal/mol*K) = 37.27
G298 (kcal/mol) = 55.44

! PDep reaction: PDepNetwork #96 ! Flux pairs: S(144), BR(90); S(144), S(164); S(144)(+M)=BR(90)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.776e+01 1.995e+00 -3.508e-03 -1.936e-03 / CHEB/ 2.365e+01 -3.464e-03 -2.396e-03 -1.316e-03 / CHEB/ 5.058e-01 -7.470e-04 -5.168e-04 -2.841e-04 / CHEB/ -3.272e-02 1.734e-03 1.200e-03 6.593e-04 / CHEB/ -7.243e-02 1.737e-03 1.200e-03 6.583e-04 / CHEB/ -9.329e-03 6.679e-04 4.604e-04 2.515e-04 /

2206.

⇔

PDepNetwork #100

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+0.9	+3.6	+4.5	+4.9
log₁₀(k(10 bar)/[mole,m,s])	+0.9	+3.6	+4.5	+4.9

Chebyshev(coeffs=[[7.19466,-0.0106541,-0.00734966,-0.00402039],[4.06382,0.00833813,0.00571815,0.00309681],[-0.0615839,-0.00140943,-0.000954698,-0.000506097],[-0.00505507,-0.000301228,-0.000211352,-0.000118861],[-0.00336076,-7.9951e-05,-5.543e-05,-3.05775e-05],[-0.0061172,3.40404e-05,2.34823e-05,1.28447e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #100 ! Flux pairs: S(125), S(125); O2(157), O2(4); O2(157)+S(125)(+M)=O2(4)+S(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.195e+00 -1.065e-02 -7.350e-03 -4.020e-03 / CHEB/ 4.064e+00 8.338e-03 5.718e-03 3.097e-03 / CHEB/ -6.158e-02 -1.409e-03 -9.547e-04 -5.061e-04 / CHEB/ -5.055e-03 -3.012e-04 -2.114e-04 -1.189e-04 / CHEB/ -3.361e-03 -7.995e-05 -5.543e-05 -3.058e-05 / CHEB/ -6.117e-03 3.404e-05 2.348e-05 1.284e-05 / DUPLICATE

2229.

⇔

PDepNetwork #99

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.8	+5.0	+5.5	+5.8
log₁₀(k(10 bar)/[mole,m,s])	+3.7	+5.0	+5.5	+5.8

Chebyshev(coeffs=[[10.0448,-0.0058475,-0.00405731,-0.00224097],[1.77297,0.00135991,0.0009384,0.000513564],[0.150845,-0.000402272,-0.000276657,-0.000150554],[0.0271635,0.000262278,0.000181167,9.93177e-05],[0.0055314,0.000135063,9.35556e-05,5.15281e-05],[0.000629926,6.08738e-05,4.22197e-05,2.33029e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #99 ! Flux pairs: S(125), S(125); O2(157), O2(4); O2(157)+S(125)(+M)=O2(4)+S(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.004e+01 -5.848e-03 -4.057e-03 -2.241e-03 / CHEB/ 1.773e+00 1.360e-03 9.384e-04 5.136e-04 / CHEB/ 1.508e-01 -4.023e-04 -2.767e-04 -1.506e-04 / CHEB/ 2.716e-02 2.623e-04 1.812e-04 9.932e-05 / CHEB/ 5.531e-03 1.351e-04 9.356e-05 5.153e-05 / CHEB/ 6.299e-04 6.087e-05 4.222e-05 2.330e-05 / DUPLICATE

2248.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.4

Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(2.74369,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")

H298 (kcal/mol) = -56.14
S298 (cal/mol*K) = -12.20
G298 (kcal/mol) = -52.51

! Template reaction: Disproportionation-Y ! Flux pairs: S(144), S(144); S(164), 2-BTP(1); ! Estimated from node Root_N-4R->F S(164)+S(144)=2-BTP(1)+S(144) 1.916180e+15 -0.546 0.656

886.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.6

Arrhenius(A=(7.6844e+07,'m^3/(mol*s)'), n=-0.361029, Ea=(2.13628,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -31.01
S298 (cal/mol*K) = -41.67
G298 (kcal/mol) = -18.59

! Template reaction: R_Recombination ! Flux pairs: S(186), S(333); O2(4), S(333); ! Estimated from node ! Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(186)=S(333) 7.684400e+13 -0.361 0.511

1191.

⇔

PDepNetwork #43

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.9	+4.4	+3.8	+3.4
log₁₀(k(10 bar)/[mole,m,s])	+5.3	+5.1	+4.7	+4.3

Chebyshev(coeffs=[[10.2433,1.23259,-0.203107,-0.00197128],[-0.567515,0.623842,0.105784,-0.0221756],[-0.428432,0.0834378,0.0632413,0.0106529],[-0.148989,-0.0015643,0.00957819,0.00576943],[-0.0479115,0.00458587,-0.00641106,0.000364779],[0.0119665,-0.0146681,-0.00128519,-0.00014667]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -32.21
S298 (cal/mol*K) = -33.36
G298 (kcal/mol) = -22.27

! PDep reaction: PDepNetwork #43 ! Flux pairs: O2(4), CH3O2(448); CH3(19), CH3O2(448); O2(4)+CH3(19)(+M)=CH3O2(448)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.024e+01 1.233e+00 -2.031e-01 -1.971e-03 / CHEB/ -5.675e-01 6.238e-01 1.058e-01 -2.218e-02 / CHEB/ -4.284e-01 8.344e-02 6.324e-02 1.065e-02 / CHEB/ -1.490e-01 -1.564e-03 9.578e-03 5.769e-03 / CHEB/ -4.791e-02 4.586e-03 -6.411e-03 3.648e-04 / CHEB/ 1.197e-02 -1.467e-02 -1.285e-03 -1.467e-04 /

2327.

⇔

PDepNetwork #107

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.9	+9.2	+9.5	+9.5
log₁₀(k(10 bar)/[mole,m,s])	+8.5	+10.0	+10.4	+10.4

Chebyshev(coeffs=[[7.71945,1.42624,-0.209834,-0.0263008],[1.98343,0.377374,0.0956608,-0.0208904],[-0.215199,0.0367501,0.0095719,0.00103502],[-0.0573928,0.00251571,0.000864164,0.00159426],[-0.0556004,0.0134163,0.00650512,0.00211464],[-0.0451068,0.010508,0.00675659,0.00234391]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -44.95
S298 (cal/mol*K) = -4.05
G298 (kcal/mol) = -43.74

! PDep reaction: PDepNetwork #107 ! Flux pairs: C3HF3(213), CF3CCH(84); C3HF3(213)(+M)=CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.719e+00 1.426e+00 -2.098e-01 -2.630e-02 / CHEB/ 1.983e+00 3.774e-01 9.566e-02 -2.089e-02 / CHEB/ -2.152e-01 3.675e-02 9.572e-03 1.035e-03 / CHEB/ -5.739e-02 2.516e-03 8.642e-04 1.594e-03 / CHEB/ -5.560e-02 1.342e-02 6.505e-03 2.115e-03 / CHEB/ -4.511e-02 1.051e-02 6.757e-03 2.344e-03 /

960.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.2	+3.8	+5.1	+5.7

Arrhenius(A=(3.83236e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(79.3026,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = 5.38
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = 6.70

! Template reaction: Disproportionation-Y ! Flux pairs: S(311), S(362); O2(4), BrO2(145); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(311)=BrO2(145)+S(362) 3.832360e+15 -0.546 18.954

2308.

⇔

PDepNetwork #106

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+9.9	+9.7	+9.6	+9.5
log₁₀(k(10 bar)/[mole,m,s])	+10.9	+10.7	+10.6	+10.5

Chebyshev(coeffs=[[9.77643,1.96487,-0.0220835,-0.0102065],[-0.263088,0.0321506,0.019478,0.00830875],[-0.072439,-0.001464,-0.000565052,7.2118e-05],[-0.0198841,-0.00038564,-0.000173204,-1.3628e-05],[-0.00710017,-8.96447e-05,-5.54528e-05,-2.38054e-05],[-0.00288064,-5.36815e-05,-3.95377e-05,-2.34028e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 0.63
S298 (cal/mol*K) = 24.93
G298 (kcal/mol) = -6.80

! PDep reaction: PDepNetwork #106 ! Flux pairs: BrO2(145), BR(90); BrO2(145), O2(4); BrO2(145)(+M)=BR(90)+O2(4)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.776e+00 1.965e+00 -2.208e-02 -1.021e-02 / CHEB/ -2.631e-01 3.215e-02 1.948e-02 8.309e-03 / CHEB/ -7.244e-02 -1.464e-03 -5.651e-04 7.212e-05 / CHEB/ -1.988e-02 -3.856e-04 -1.732e-04 -1.363e-05 / CHEB/ -7.100e-03 -8.964e-05 -5.545e-05 -2.381e-05 / CHEB/ -2.881e-03 -5.368e-05 -3.954e-05 -2.340e-05 /

1721.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.5	+2.7	+4.3	+5.1

Arrhenius(A=(3.83236e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(101.299,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = 14.38
S298 (cal/mol*K) = 3.83
G298 (kcal/mol) = 13.24

! Template reaction: Disproportionation-Y ! Flux pairs: S(479), CH2CO(28); O2(4), BrO2(145); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(479)=BrO2(145)+CH2CO(28) 3.832360e+15 -0.546 24.211

2258.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.3	+3.3	+4.7	+5.4

Arrhenius(A=(3.83236e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(89.681,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = 9.77
S298 (cal/mol*K) = 0.13
G298 (kcal/mol) = 9.73

! Template reaction: Disproportionation-Y ! Flux pairs: S(144), 2-BTP(1); O2(4), BrO2(145); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(144)=BrO2(145)+2-BTP(1) 3.832360e+15 -0.546 21.434

1047.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+4.6	+6.1	+7.0

Arrhenius(A=(5.78389e-05,'cm^3/(mol*s)'), n=5.46824, Ea=(30.1798,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.7703, dn = +|- 0.13387, dEa = +|- 0.728518 kJ/molMatched reaction 3559 CF3-2 + CH4 <=> CHF3-2 + CH3 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_6ClF->F] family: H_Abstraction""")

H298 (kcal/mol) = -0.84
S298 (cal/mol*K) = 0.68
G298 (kcal/mol) = -1.04

! Template reaction: H_Abstraction ! Flux pairs: CH4(3), CH3(19); CF3(45), CHF3(42); ! Fitted to 50 data points; dA = *|/ 2.7703, dn = +|- 0.13387, dEa = +|- 0.728518 kJ/molMatched reaction 3559 CF3-2 + CH4 <=> CHF3-2 + CH3 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_6ClF->F] ! family: H_Abstraction CF3(45)+CH4(3)=CHF3(42)+CH3(19) 5.783890e-05 5.468 7.213

2340.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.8	+5.9	+6.5	+6.9

Arrhenius(A=(65.2819,'cm^3/(mol*s)'), n=3.36263, Ea=(0.558479,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.03758, dn = +|- 0.00484612, dEa = +|- 0.0263724 kJ/molMatched reaction 3683 CF3-2 + HO2-4 <=> CHF3-2 + O2-2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4BrCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_4BrFNS->F_Ext-1CNO-R_5R!H->F_Ext-1CNO-R_6R!H->F_Ext-3O-R_N-7R!H-u0] family: H_Abstraction""")

H298 (kcal/mol) = -56.65
S298 (cal/mol*K) = -6.94
G298 (kcal/mol) = -54.59

! Template reaction: H_Abstraction ! Flux pairs: CF3(45), CHF3(42); HO2(13), O2(4); ! Fitted to 50 data points; dA = *|/ 1.03758, dn = +|- 0.00484612, dEa = +|- 0.0263724 kJ/molMatched reaction 3683 CF3-2 + HO2-4 <=> CHF3-2 + O2-2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_4BrFNS->F_Ext-1CNO-R_5R!H->F_Ext-1CNO-R_6R!H->F_Ext-3O-R_N-7R!H-u0] ! family: H_Abstraction HO2(13)+CF3(45)=O2(4)+CHF3(42) 6.528190e+01 3.363 0.133

2356.

⇔

PDepNetwork #109

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-7.5	+0.8	+3.2	+4.0
log₁₀(k(10 bar)/[mole,m,s])	-6.5	+2.1	+4.6	+5.6

Chebyshev(coeffs=[[-6.64748,2.46828,-0.0835202,0.00435675],[11.6051,0.685621,-0.06686,-0.00804197],[-0.286565,0.297905,0.017109,-0.0117107],[-0.22108,0.0778551,0.0279908,-0.000298343],[-0.147897,0.00500292,0.0113407,0.00386077],[-0.0823374,-0.00739809,0.00103304,0.00195607]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -2.51
S298 (cal/mol*K) = -0.78
G298 (kcal/mol) = -2.28

! PDep reaction: PDepNetwork #109 ! Flux pairs: S(389), S(129); S(389)(+M)=S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.647e+00 2.468e+00 -8.352e-02 4.357e-03 / CHEB/ 1.161e+01 6.856e-01 -6.686e-02 -8.042e-03 / CHEB/ -2.866e-01 2.979e-01 1.711e-02 -1.171e-02 / CHEB/ -2.211e-01 7.786e-02 2.799e-02 -2.983e-04 / CHEB/ -1.479e-01 5.003e-03 1.134e-02 3.861e-03 / CHEB/ -8.234e-02 -7.398e-03 1.033e-03 1.956e-03 /

354.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.6	+7.5	+7.5

Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")

H298 (kcal/mol) = -68.28
S298 (cal/mol*K) = -9.35
G298 (kcal/mol) = -65.49

! Template reaction: Disproportionation-Y ! Flux pairs: S(144), 2-BTP(1); S(127), 2-BTP(1); ! Estimated from node Root_N-4R->F S(144)+S(127)=2-BTP(1)+2-BTP(1) 1.916180e+15 -0.546 0.000

357.

⇔

Br_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.2	+7.5	+7.1	+6.8

Arrhenius(A=(1.53024e+14,'m^3/(mol*s)'), n=-2.23466, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br_Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi',), comment="""Estimated from node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br_Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi""")

H298 (kcal/mol) = -78.05
S298 (cal/mol*K) = -9.48
G298 (kcal/mol) = -75.23

! Template reaction: Br_Abstraction ! Flux pairs: S(127), 2-BTP(1); BrO2(145), O2(4); ! Estimated from node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br_Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi BrO2(145)+S(127)=O2(4)+2-BTP(1) 1.530240e+20 -2.235 0.000

364.

⇔

PDepNetwork #1

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-22.4	-4.3	+1.5	+4.2
log₁₀(k(10 bar)/[mole,m,s])	-22.4	-4.3	+1.6	+4.5

Chebyshev(coeffs=[[-20.0734,0.145886,-0.0335808,0.0030895],[26.1803,0.273961,-0.0614193,0.00494111],[-0.211659,0.226336,-0.0464239,0.00187475],[-0.159022,0.163422,-0.0276173,-0.00152215],[-0.105842,0.101711,-0.0108343,-0.00384717],[-0.0618586,0.0532089,0.000163289,-0.0044922]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 78.68
S298 (cal/mol*K) = 34.41
G298 (kcal/mol) = 68.43

! PDep reaction: PDepNetwork #1 ! Flux pairs: 2-BTP(1), BR(90); 2-BTP(1), S(127); 2-BTP(1)(+M)=BR(90)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.007e+01 1.459e-01 -3.358e-02 3.089e-03 / CHEB/ 2.618e+01 2.740e-01 -6.142e-02 4.941e-03 / CHEB/ -2.117e-01 2.263e-01 -4.642e-02 1.875e-03 / CHEB/ -1.590e-01 1.634e-01 -2.762e-02 -1.522e-03 / CHEB/ -1.058e-01 1.017e-01 -1.083e-02 -3.847e-03 / CHEB/ -6.186e-02 5.321e-02 1.633e-04 -4.492e-03 /

496.

⇔

PDepNetwork #5

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+1.4	+5.7	+7.2	+7.9
log₁₀(k(10 bar)/[mole,m,s])	+1.4	+5.7	+7.5	+8.4

Chebyshev(coeffs=[[2.33564,0.265762,-0.0667398,-0.0078865],[5.46943,0.521234,-0.0852681,-0.00089147],[0.409115,0.38931,-0.0410737,-0.00236602],[-0.115213,0.222939,-0.00750958,-0.00700882],[-0.0737381,0.0899885,0.00893355,-0.00854921],[-0.0381782,0.0196276,0.0141215,-0.00531158]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 4.20
S298 (cal/mol*K) = 29.30
G298 (kcal/mol) = -4.53

! PDep reaction: PDepNetwork #5 ! Flux pairs: S(132), BR(90); S(132), S(127); S(132)(+M)=BR(90)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.336e+00 2.658e-01 -6.674e-02 -7.887e-03 / CHEB/ 5.469e+00 5.212e-01 -8.527e-02 -8.915e-04 / CHEB/ 4.091e-01 3.893e-01 -4.107e-02 -2.366e-03 / CHEB/ -1.152e-01 2.229e-01 -7.510e-03 -7.009e-03 / CHEB/ -7.374e-02 8.999e-02 8.934e-03 -8.549e-03 / CHEB/ -3.818e-02 1.963e-02 1.412e-02 -5.312e-03 /

531.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 174 C3H2F3 + CH3-2 <=> C3HF3 + CH4 in Disproportionation/training This reaction matched rate rule [Root_4R->C_2R!H->C_Ext-2C-R_N-Sp-2C-1R!H] family: Disproportionation""")

H298 (kcal/mol) = -63.46
S298 (cal/mol*K) = -7.48
G298 (kcal/mol) = -61.23

! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CH3(19), CH4(3); ! Matched reaction 174 C3H2F3 + CH3-2 <=> C3HF3 + CH4 in Disproportionation/training ! This reaction matched rate rule [Root_4R->C_2R!H->C_Ext-2C-R_N-Sp-2C-1R!H] ! family: Disproportionation CH3(19)+S(127)=CH4(3)+CF3CCH(84) 1.000000e+13 0.000 0.000

540.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.3	+7.5	+7.7

Arrhenius(A=(3976.96,'m^3/(mol*s)'), n=1.24316, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.08266119051449551, var=6.457713872904693, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -45.89
S298 (cal/mol*K) = 0.07
G298 (kcal/mol) = -45.91

! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); BR(90), HBR(92); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl ! Multiplied by reaction path degeneracy 2.0 BR(90)+S(127)=HBR(92)+CF3CCH(84) 3.976960e+09 1.243 0.000

581.

⇔

PDepNetwork #19

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-23.0	-8.6	-3.4	-0.9
log₁₀(k(10 bar)/[mole,m,s])	-24.0	-9.5	-4.1	-1.4

Chebyshev(coeffs=[[-14.4459,-1.697,-0.0489457,0.00304664],[20.2525,0.546571,-0.0837208,0.0030352],[0.696349,0.398695,-0.0497606,-0.00351787],[0.0132996,0.229941,-0.0140822,-0.0085542],[-0.0730958,0.0984148,0.00950369,-0.00937713],[-0.0523806,0.0247589,0.0179491,-0.00694193]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 45.89
S298 (cal/mol*K) = -0.07
G298 (kcal/mol) = 45.91

! PDep reaction: PDepNetwork #19 ! Flux pairs: CF3CCH(84), S(127); HBR(92), BR(90); HBR(92)+CF3CCH(84)(+M)=BR(90)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.445e+01 -1.697e+00 -4.895e-02 3.047e-03 / CHEB/ 2.025e+01 5.466e-01 -8.372e-02 3.035e-03 / CHEB/ 6.963e-01 3.987e-01 -4.976e-02 -3.518e-03 / CHEB/ 1.330e-02 2.299e-01 -1.408e-02 -8.554e-03 / CHEB/ -7.310e-02 9.841e-02 9.504e-03 -9.377e-03 / CHEB/ -5.238e-02 2.476e-02 1.795e-02 -6.942e-03 /

837.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+4.4	+4.9	+5.2

Arrhenius(A=(0.00252,'m^3/(mol*s)'), n=2.41, Ea=(5.05577,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C""")

H298 (kcal/mol) = -42.86
S298 (cal/mol*K) = -32.93
G298 (kcal/mol) = -33.05

! Template reaction: R_Addition_MultipleBond ! Flux pairs: 2-BTP(1), S(186); S(127), S(186); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C 2-BTP(1)+S(127)=S(186) 2.520000e+03 2.410 1.208

842.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.0	+7.0

H298 (kcal/mol) = -99.00
S298 (cal/mol*K) = -45.14
G298 (kcal/mol) = -85.55

! Template reaction: R_Recombination ! Flux pairs: S(127), S(186); S(164), S(186); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C S(164)+S(127)=S(186) 2.819790e+13 -0.127 0.000

866.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.6	+7.5	+7.5

H298 (kcal/mol) = -72.19
S298 (cal/mol*K) = -7.33
G298 (kcal/mol) = -70.01

! Template reaction: Disproportionation-Y ! Flux pairs: S(137), S(186); S(127), 2-BTP(1); ! Estimated from node Root_N-4R->F S(127)+S(137)=2-BTP(1)+S(186) 1.916180e+15 -0.546 0.000

944.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.3	+4.8	+5.2

Arrhenius(A=(0.00252,'m^3/(mol*s)'), n=2.41, Ea=(6.07735,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C""")

H298 (kcal/mol) = -40.82
S298 (cal/mol*K) = -37.56
G298 (kcal/mol) = -29.63

! Template reaction: R_Addition_MultipleBond ! Flux pairs: 2-BTP(1), S(311); S(127), S(311); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C 2-BTP(1)+S(127)=S(311) 2.520000e+03 2.410 1.453

949.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.0	+7.0

H298 (kcal/mol) = -96.96
S298 (cal/mol*K) = -49.76
G298 (kcal/mol) = -82.13

! Template reaction: R_Recombination ! Flux pairs: S(127), S(311); S(164), S(311); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C S(164)+S(127)=S(311) 2.819790e+13 -0.127 0.000

985.

⇔

PDepNetwork #30

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-30.5	-6.6	+0.7	+4.0
log₁₀(k(10 bar)/[mole,m,s])	-30.3	-6.2	+1.4	+4.9

Chebyshev(coeffs=[[-27.921,0.794614,-0.109979,-0.00757725],[34.7614,0.793585,-0.053925,7.17814e-05],[-0.672128,0.267102,0.0254066,-0.0226085],[-0.233895,0.04385,0.0482293,-0.0146061],[-0.115796,0.0097312,0.0292862,0.00520158],[-0.0795332,0.0146344,0.00859057,0.0103123]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 113.49
S298 (cal/mol*K) = 51.47
G298 (kcal/mol) = 98.15

! PDep reaction: PDepNetwork #30 ! Flux pairs: S(362), S(127); S(362), S(127); S(362)(+M)=S(127)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.792e+01 7.946e-01 -1.100e-01 -7.577e-03 / CHEB/ 3.476e+01 7.936e-01 -5.392e-02 7.178e-05 / CHEB/ -6.721e-01 2.671e-01 2.541e-02 -2.261e-02 / CHEB/ -2.339e-01 4.385e-02 4.823e-02 -1.461e-02 / CHEB/ -1.158e-01 9.731e-03 2.929e-02 5.202e-03 / CHEB/ -7.953e-02 1.463e-02 8.591e-03 1.031e-02 /

999.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.6	+7.5	+7.5

H298 (kcal/mol) = -72.67
S298 (cal/mol*K) = -13.91
G298 (kcal/mol) = -68.53

! Template reaction: Disproportionation-Y ! Flux pairs: S(311), S(362); S(127), 2-BTP(1); ! Estimated from node Root_N-4R->F S(127)+S(311)=2-BTP(1)+S(362) 1.916180e+15 -0.546 0.000

1060.

⇔

PDepNetwork #35

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-5.2	+2.1	+4.7	+5.8
log₁₀(k(10 bar)/[mole,m,s])	-6.2	+1.1	+3.9	+5.2

Chebyshev(coeffs=[[-3.93902,-1.65419,-0.118692,0.0387734],[9.88959,0.495028,-0.120923,0.0207966],[0.303561,0.350698,-0.0654153,0.00275859],[-0.0716837,0.216405,-0.0272234,-0.00456546],[-0.134359,0.106301,-0.00181965,-0.00683131],[-0.0961031,0.0351366,0.0100362,-0.00575194]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 22.54
S298 (cal/mol*K) = 22.21
G298 (kcal/mol) = 15.92

! PDep reaction: PDepNetwork #35 ! Flux pairs: S(164), BR(90); S(164), S(127); S(164)(+M)=BR(90)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.939e+00 -1.654e+00 -1.187e-01 3.877e-02 / CHEB/ 9.890e+00 4.950e-01 -1.209e-01 2.080e-02 / CHEB/ 3.036e-01 3.507e-01 -6.542e-02 2.759e-03 / CHEB/ -7.168e-02 2.164e-01 -2.722e-02 -4.565e-03 / CHEB/ -1.344e-01 1.063e-01 -1.820e-03 -6.831e-03 / CHEB/ -9.610e-02 3.514e-02 1.004e-02 -5.752e-03 /

1254.

⇔

PDepNetwork #44

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-27.3	-5.7	+0.8	+3.7
log₁₀(k(10 bar)/[mole,m,s])	-27.8	-5.5	+1.3	+4.4

Chebyshev(coeffs=[[-25.4418,-0.0142932,-0.363734,-0.0104346],[31.6946,1.40708,0.049022,-0.054021],[-0.71771,0.319486,0.0909872,-0.0046813],[-0.289479,0.00555206,0.0562712,0.0035937],[-0.105334,0.0254509,0.0289722,0.00657946],[-0.0627841,0.0573061,0.0164141,0.00614966]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 102.19
S298 (cal/mol*K) = 43.55
G298 (kcal/mol) = 89.21

! PDep reaction: PDepNetwork #44 ! Flux pairs: S(379), S(127); S(379), S(127); S(379)(+M)=S(127)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.544e+01 -1.429e-02 -3.637e-01 -1.043e-02 / CHEB/ 3.169e+01 1.407e+00 4.902e-02 -5.402e-02 / CHEB/ -7.177e-01 3.195e-01 9.099e-02 -4.681e-03 / CHEB/ -2.895e-01 5.552e-03 5.627e-02 3.594e-03 / CHEB/ -1.053e-01 2.545e-02 2.897e-02 6.579e-03 / CHEB/ -6.278e-02 5.731e-02 1.641e-02 6.150e-03 /

1756.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.6	+7.5	+7.5

Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0.820015,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")

H298 (kcal/mol) = -63.67
S298 (cal/mol*K) = -5.65
G298 (kcal/mol) = -61.98

! Template reaction: Disproportionation-Y ! Flux pairs: S(127), 2-BTP(1); S(479), CH2CO(28); ! Estimated from node Root_N-4R->F S(479)+S(127)=CH2CO(28)+2-BTP(1) 1.916180e+15 -0.546 0.196

2121.

⇔

PDepNetwork #93

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-29.0	-6.2	+0.9	+4.0
log₁₀(k(10 bar)/[mole,m,s])	-28.9	-5.9	+1.4	+4.6

Chebyshev(coeffs=[[-26.5208,0.59115,-0.231389,-0.0587255],[32.9274,0.728456,-0.0817946,-0.002681],[-0.491794,0.215415,-6.40477e-05,-0.0286187],[-0.275833,0.0486059,0.0503738,-0.0139723],[-0.144119,0.0505019,0.0490267,0.0100301],[-0.0626286,0.0531517,0.0257999,0.0131509]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 104.43
S298 (cal/mol*K) = 50.25
G298 (kcal/mol) = 89.45

! PDep reaction: PDepNetwork #93 ! Flux pairs: S(380), S(127); S(380), S(127); S(380)(+M)=S(127)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.652e+01 5.912e-01 -2.314e-01 -5.873e-02 / CHEB/ 3.293e+01 7.285e-01 -8.179e-02 -2.681e-03 / CHEB/ -4.918e-01 2.154e-01 -6.405e-05 -2.862e-02 / CHEB/ -2.758e-01 4.861e-02 5.037e-02 -1.397e-02 / CHEB/ -1.441e-01 5.050e-02 4.903e-02 1.003e-02 / CHEB/ -6.263e-02 5.315e-02 2.580e-02 1.315e-02 /

2376.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.1	+2.1	+3.8	+4.7

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 170 C3H2F3 + O2 <=> C3HF3 + HO2 in Disproportionation/training This reaction matched rate rule [Root_Ext-4R-R_N-5R!H-u0_N-Sp-2R!H-1R!H_Ext-2R!H-R_6R!H->C] family: Disproportionation""")

H298 (kcal/mol) = -7.65
S298 (cal/mol*K) = 0.14
G298 (kcal/mol) = -7.69

! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); O2(4), HO2(13); ! Matched reaction 170 C3H2F3 + O2 <=> C3HF3 + HO2 in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_N-5R!H-u0_N-Sp-2R!H-1R!H_Ext-2R!H-R_6R!H->C] ! family: Disproportionation O2(4)+S(127)=HO2(13)+CF3CCH(84) 2.000000e+13 0.000 23.900

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+4.6	+5.8	+6.3

Arrhenius(A=(9.841e+13,'cm^3/(mol*s)'), n=0, Ea=(15310,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 16.33
S298 (cal/mol*K) = 6.01
G298 (kcal/mol) = 14.54

! Library reaction: FFCM1(-) ! Flux pairs: O2(4), OH(2); H(8), O(9); O2(4)+H(8)=O(9)+OH(2) 9.841000e+13 0.000 15.310

11.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.4	+4.8	+4.4	+4.2
log₁₀(k(10 bar)/[mole,m,s])	+6.4	+5.8	+5.4	+5.2

ThirdBody(arrheniusLow=Arrhenius(A=(4.71e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 0.75, Molecule(smiles="[He]"): 0.75, Molecule(smiles="N#N"): 1.32, Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 15.8, Molecule(smiles="[C-]#[O+]"): 2.52, Molecule(smiles="O=C=O"): 5.01, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})

H298 (kcal/mol) = -102.81
S298 (cal/mol*K) = -21.95
G298 (kcal/mol) = -96.27

! Library reaction: FFCM1(-) ! Flux pairs: O(9), OH(2); H(8), OH(2); O(9)+H(8)+M=OH(2)+M 4.710e+18 -1.000 0.000 N2/1.32/ H2(10)/2.50/ H2O(5)/15.80/ CO(15)/2.52/ CH4(3)/2.00/ CH2O(20)/2.50/ C2H6(31)/3.00/

12.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-38.6	-13.5	-5.5	-1.6
log₁₀(k(10 bar)/[mole,m,s])	-37.6	-12.5	-4.5	-0.6

ThirdBody(arrheniusLow=Arrhenius(A=(6.06e+27,'cm^3/(mol*s)'), n=-3.322, Ea=(120800,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 1.23, Molecule(smiles="[He]"): 1.33, Molecule(smiles="N#N"): 2.46, Molecule(smiles="[H][H]"): 3.77, Molecule(smiles="[O][O]"): 1.5, Molecule(smiles="O"): 0.0, Molecule(smiles="[C-]#[O+]"): 2.4, Molecule(smiles="O=C=O"): 4.67, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})

H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93

! Library reaction: FFCM1(-) ! Flux pairs: H2O(5), H(8); H2O(5), OH(2); H2O(5)+M=H(8)+OH(2)+M 6.060e+27 -3.322 120.800 N2/2.46/ H2(10)/3.77/ O2(4)/1.50/ H2O(5)/0.00/ CO(15)/2.40/ CH4(3)/2.00/ CH2O(20)/2.50/ C2H6(31)/3.00/

13.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-39.2	-13.7	-5.4	-1.3

Arrhenius(A=(7.528e+25,'cm^3/(mol*s)'), n=-2.44, Ea=(120200,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93

! Library reaction: FFCM1(-) ! Flux pairs: H2O(5), H2O(5); H2O(5), H(8); H2O(5), OH(2); H2O(5)+H2O(5)=H(8)+OH(2)+H2O(5) 7.528000e+25 -2.440 120.200

16.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.7	+7.7	+7.7

Arrhenius(A=(5.888e+13,'cm^3/(mol*s)'), n=0, Ea=(300,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -37.31
S298 (cal/mol*K) = 5.74
G298 (kcal/mol) = -39.03

! Library reaction: FFCM1(-) ! Flux pairs: HO2(13), OH(2); H(8), OH(2); H(8)+HO2(13)=OH(2)+OH(2) 5.888000e+13 0.000 0.300

17.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.2	+6.2	+6.2

Arrhenius(A=(1.632e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -53.27
S298 (cal/mol*K) = 1.40
G298 (kcal/mol) = -53.69

! Library reaction: FFCM1(-) ! Flux pairs: HO2(13), H2O(5); H(8), O(9); H(8)+HO2(13)=O(9)+H2O(5) 1.632000e+12 0.000 0.000

306.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.5	+4.8	+4.3	+3.9
log₁₀(k(10 bar)/[mole,m,s])	+6.5	+5.8	+5.3	+4.9

ThirdBody(arrheniusLow=Arrhenius(A=(4.78e+21,'cm^6/(mol^2*s)'), n=-1.963, Ea=(510.5,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = -87.40
S298 (cal/mol*K) = -21.76
G298 (kcal/mol) = -80.92

! Library reaction: halogens_pdep ! Flux pairs: BR(90), HBR(92); H(8), HBR(92); BR(90)+H(8)+M=HBR(92)+M 4.780e+21 -1.963 0.511

6286.

⇔

PDepNetwork #367

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.9	+7.4	+6.8	+6.3
log₁₀(k(10 bar)/[mole,m,s])	+8.2	+7.9	+7.4	+7.0

Chebyshev(coeffs=[[13.3575,0.880085,-0.163908,-0.00114709],[-0.884115,0.58022,0.0166386,-0.0162935],[-0.39395,0.140346,0.0392903,0.00122918],[-0.184647,0.0372342,0.0139215,0.00268515],[-0.0849499,0.00928646,0.00357623,0.00105188],[-0.0380363,0.00202124,0.00073771,0.000222061]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -104.98
S298 (cal/mol*K) = -29.31
G298 (kcal/mol) = -96.24

! PDep reaction: PDepNetwork #367 ! Flux pairs: H(8), CH4(3); CH3(19), CH4(3); H(8)+CH3(19)(+M)=CH4(3)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.336e+01 8.801e-01 -1.639e-01 -1.147e-03 / CHEB/ -8.841e-01 5.802e-01 1.664e-02 -1.629e-02 / CHEB/ -3.939e-01 1.403e-01 3.929e-02 1.229e-03 / CHEB/ -1.846e-01 3.723e-02 1.392e-02 2.685e-03 / CHEB/ -8.495e-02 9.286e-03 3.576e-03 1.052e-03 / CHEB/ -3.804e-02 2.021e-03 7.377e-04 2.221e-04 /

513.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.2	+7.0	+6.9

Arrhenius(A=(5.20896e+09,'m^3/(mol*s)'), n=-0.851264, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7728621156845847, var=1.8845588549103955, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H',), comment="""Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H""")

H298 (kcal/mol) = -77.00
S298 (cal/mol*K) = 3.30
G298 (kcal/mol) = -77.98

! Template reaction: Disproportionation-Y ! Flux pairs: S(144), 2-BTP(1); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H H(8)+S(144)=HBR(92)+2-BTP(1) 5.208960e+15 -0.851 0.000

532.

⇔

Br_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+8.0	+8.3	+8.5

Arrhenius(A=(904.631,'m^3/(mol*s)'), n=1.69177, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.04598567697655498, var=0.17902876681910643, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br',), comment="""Estimated from node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br""")

H298 (kcal/mol) = -86.77
S298 (cal/mol*K) = 3.17
G298 (kcal/mol) = -87.72

! Template reaction: Br_Abstraction ! Flux pairs: H(8), HBR(92); BrO2(145), O2(4); ! Estimated from node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br BrO2(145)+H(8)=O2(4)+HBR(92) 9.046310e+08 1.692 0.000

2412.

⇔

PDepNetwork #114

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.1	+5.5	+5.1	+4.8
log₁₀(k(10 bar)/[mole,m,s])	+6.9	+6.4	+6.0	+5.7

Chebyshev(coeffs=[[11.7352,1.60925,-0.111944,-0.0141765],[-0.828061,0.260199,0.0685766,0.00371413],[-0.256205,0.0208322,0.0113602,0.00260848],[-0.0902581,0.00784484,-0.000689819,0.000461765],[-0.0294266,0.00167842,-0.00090561,-6.16551e-05],[-0.0117275,-0.00183132,0.000762891,1.333e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -49.16
S298 (cal/mol*K) = -21.69
G298 (kcal/mol) = -42.70

! PDep reaction: PDepNetwork #114 ! Flux pairs: O2(4), HO2(13); H(8), HO2(13); O2(4)+H(8)(+M)=HO2(13)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.174e+01 1.609e+00 -1.119e-01 -1.418e-02 / CHEB/ -8.281e-01 2.602e-01 6.858e-02 3.714e-03 / CHEB/ -2.562e-01 2.083e-02 1.136e-02 2.608e-03 / CHEB/ -9.026e-02 7.845e-03 -6.898e-04 4.618e-04 / CHEB/ -2.943e-02 1.678e-03 -9.056e-04 -6.166e-05 / CHEB/ -1.173e-02 -1.831e-03 7.629e-04 1.333e-05 /

2342.

⇔

PDepNetwork #108

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-32.6	-9.0	-1.3	+2.3
log₁₀(k(10 bar)/[mole,m,s])	-32.6	-8.9	-1.1	+2.7

Chebyshev(coeffs=[[-29.5741,0.272458,-0.0495165,0.0032829],[34.1976,0.464152,-0.0709511,0.000133162],[-0.135325,0.295215,-0.0219177,-0.00696241],[-0.146486,0.14246,0.00844365,-0.00630114],[-0.0910584,0.0507411,0.0142049,-0.00169321],[-0.0474014,0.0111144,0.00862302,0.00134329]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 105.82
S298 (cal/mol*K) = 28.63
G298 (kcal/mol) = 97.29

! PDep reaction: PDepNetwork #108 ! Flux pairs: CHF3(42), H(8); CHF3(42), CF3(45); CHF3(42)(+M)=H(8)+CF3(45)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.957e+01 2.725e-01 -4.952e-02 3.283e-03 / CHEB/ 3.420e+01 4.642e-01 -7.095e-02 1.332e-04 / CHEB/ -1.353e-01 2.952e-01 -2.192e-02 -6.962e-03 / CHEB/ -1.465e-01 1.425e-01 8.444e-03 -6.301e-03 / CHEB/ -9.106e-02 5.074e-02 1.420e-02 -1.693e-03 / CHEB/ -4.740e-02 1.111e-02 8.623e-03 1.343e-03 /

4559.

⇔

PDepNetwork #263

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.8	+7.2	+6.7	+6.2
log₁₀(k(10 bar)/[mole,m,s])	+6.8	+7.5	+7.3	+7.0

Chebyshev(coeffs=[[12.4096,0.544954,-0.0673083,0.00320236],[0.215743,0.815926,-0.0547279,-0.0096843],[-0.515392,0.369326,0.0261708,-0.0107045],[-0.256685,0.0860581,0.0330023,0.000815573],[-0.0818781,-0.0121411,0.0103813,0.00492627],[-0.00578542,-0.0215358,-0.00301071,0.00200318]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -41.52
S298 (cal/mol*K) = -21.83
G298 (kcal/mol) = -35.01

! PDep reaction: PDepNetwork #263 ! Flux pairs: H(8), S(127); CF3CCH(84), S(127); H(8)+CF3CCH(84)(+M)=S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.241e+01 5.450e-01 -6.731e-02 3.202e-03 / CHEB/ 2.157e-01 8.159e-01 -5.473e-02 -9.684e-03 / CHEB/ -5.154e-01 3.693e-01 2.617e-02 -1.070e-02 / CHEB/ -2.567e-01 8.606e-02 3.300e-02 8.156e-04 / CHEB/ -8.188e-02 -1.214e-02 1.038e-02 4.926e-03 / CHEB/ -5.785e-03 -2.154e-02 -3.011e-03 2.003e-03 /

2386.

⇔

Br_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.2	+6.3	+7.1	+7.6

Arrhenius(A=(8.90982e+08,'cm^3/(mol*s)'), n=1.65484, Ea=(30.45,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05692, dn = +|- 0.00727358, dEa = +|- 0.0395826 kJ/molMatched reaction 48 C3H2BrF3 + H <=> BrH-2 + C3H2F3 in Br_Abstraction/training This reaction matched rate rule [Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R_Ext-5R!H-R] family: Br_Abstraction""")

H298 (kcal/mol) = -8.72
S298 (cal/mol*K) = 12.65
G298 (kcal/mol) = -12.49

! Template reaction: Br_Abstraction ! Flux pairs: 2-BTP(1), S(127); H(8), HBR(92); ! Fitted to 50 data points; dA = *|/ 1.05692, dn = +|- 0.00727358, dEa = +|- 0.0395826 kJ/molMatched reaction 48 C3H2BrF3 + H <=> BrH-2 + C3H2F3 in ! Br_Abstraction/training ! This reaction matched rate rule [Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R_Ext-5R!H-R] ! family: Br_Abstraction H(8)+2-BTP(1)=HBR(92)+S(127) 8.909820e+08 1.655 7.278

2425.

⇔

PDepNetwork #113

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-11.7	-1.8	+0.7	+1.6
log₁₀(k(10 bar)/[mole,m,s])	-12.2	-2.0	+0.7	+1.6

Chebyshev(coeffs=[[-5.31905,-0.566743,-0.234643,-0.0313792],[14.6622,0.467309,0.155027,-0.0111543],[-0.854387,0.0940877,0.0560314,0.0172684],[-0.335635,-0.0276157,-0.000358001,0.0100069],[-0.138747,-0.0314741,-0.0133807,-0.000340162],[-0.0536367,-0.0108817,-0.0077052,-0.00335781]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #113 ! Flux pairs: 2-BTP(1), S(164); H(8), H(8); H(8)+2-BTP(1)(+M)=H(8)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.319e+00 -5.667e-01 -2.346e-01 -3.138e-02 / CHEB/ 1.466e+01 4.673e-01 1.550e-01 -1.115e-02 / CHEB/ -8.544e-01 9.409e-02 5.603e-02 1.727e-02 / CHEB/ -3.356e-01 -2.762e-02 -3.580e-04 1.001e-02 / CHEB/ -1.387e-01 -3.147e-02 -1.338e-02 -3.402e-04 / CHEB/ -5.364e-02 -1.088e-02 -7.705e-03 -3.358e-03 /

103.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -99.75
S298 (cal/mol*K) = -6.51
G298 (kcal/mol) = -97.82

! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), C2H2(23); C(6), H(8); C(6)+CH3(19)=H(8)+C2H2(23) 5.000000e+13 0.000 0.000

175.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.6	+5.2	+5.6	+6.0

Arrhenius(A=(0.867,'cm^3/(mol*s)'), n=3.566, Ea=(-2370,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -22.91
S298 (cal/mol*K) = -4.46
G298 (kcal/mol) = -21.58

! Library reaction: FFCM1(-) ! Flux pairs: C2H2(23), CH2CO(28); OH(2), H(8); OH(2)+C2H2(23)=H(8)+CH2CO(28) 8.670000e-01 3.566 -2.370

5021.

⇔

PDepNetwork #279

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-7.7	-0.7	+1.3	+2.1
log₁₀(k(10 bar)/[mole,m,s])	-7.7	-0.3	+1.9	+2.8

Chebyshev(coeffs=[[-1.10732,0.509196,-0.081543,0.00545131],[10.0744,0.732211,-0.06442,-0.0101224],[-0.320312,0.312364,0.0236557,-0.0113845],[-0.18205,0.0759277,0.0304838,0.000559084],[-0.0810342,0.00140489,0.0108889,0.00415785],[-0.029906,-0.00909979,0.000152274,0.00172945]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -8.31
S298 (cal/mol*K) = -23.03
G298 (kcal/mol) = -1.45

! PDep reaction: PDepNetwork #279 ! Flux pairs: BR(90), S(129); C2H2(23), S(129); BR(90)+C2H2(23)(+M)=S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.107e+00 5.092e-01 -8.154e-02 5.451e-03 / CHEB/ 1.007e+01 7.322e-01 -6.442e-02 -1.012e-02 / CHEB/ -3.203e-01 3.124e-01 2.366e-02 -1.138e-02 / CHEB/ -1.820e-01 7.593e-02 3.048e-02 5.591e-04 / CHEB/ -8.103e-02 1.405e-03 1.089e-02 4.158e-03 / CHEB/ -2.991e-02 -9.100e-03 1.523e-04 1.729e-03 /

2352.

⇔

PDepNetwork #109

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+8.2	+9.2	+9.4	+9.4
log₁₀(k(10 bar)/[mole,m,s])	+9.1	+10.1	+10.4	+10.4

Chebyshev(coeffs=[[8.13103,1.75943,-0.132887,-0.0453811],[1.4847,0.200007,0.105645,0.0312314],[-0.113569,0.01388,0.0114832,0.0073819],[-0.0490713,0.00660817,0.00269859,0.000173133],[-0.050213,0.00568169,0.0026724,0.000547782],[-0.0423822,0.00144821,0.00106926,0.000687052]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 5.80
S298 (cal/mol*K) = 22.25
G298 (kcal/mol) = -0.83

! PDep reaction: PDepNetwork #109 ! Flux pairs: S(389), BR(90); S(389), C2H2(23); S(389)(+M)=BR(90)+C2H2(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.131e+00 1.759e+00 -1.329e-01 -4.538e-02 / CHEB/ 1.485e+00 2.000e-01 1.056e-01 3.123e-02 / CHEB/ -1.136e-01 1.388e-02 1.148e-02 7.382e-03 / CHEB/ -4.907e-02 6.608e-03 2.699e-03 1.731e-04 / CHEB/ -5.021e-02 5.682e-03 2.672e-03 5.478e-04 / CHEB/ -4.238e-02 1.448e-03 1.069e-03 6.871e-04 /

2404.

⇔

PDepNetwork #111

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.5	+6.7	+6.7	+6.7
log₁₀(k(10 bar)/[mole,m,s])	+6.1	+6.5	+6.6	+6.6

Chebyshev(coeffs=[[12.3749,-0.593736,-0.13501,0.00110266],[0.3157,0.576578,0.0971443,-0.0177322],[-0.030158,0.0321245,0.022293,0.00556834],[-0.0281999,-0.00733216,0.0117029,0.00499278],[-0.00738826,-0.000733399,0.00717016,0.00395249],[-0.0041889,-0.00810595,-0.00336862,0.00115934]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -6.86
S298 (cal/mol*K) = -4.57
G298 (kcal/mol) = -5.50

! PDep reaction: PDepNetwork #111 ! Flux pairs: S(127), S(830); O2(4), O(9); O2(4)+S(127)(+M)=O(9)+S(830)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.237e+01 -5.937e-01 -1.350e-01 1.103e-03 / CHEB/ 3.157e-01 5.766e-01 9.714e-02 -1.773e-02 / CHEB/ -3.016e-02 3.212e-02 2.229e-02 5.568e-03 / CHEB/ -2.820e-02 -7.332e-03 1.170e-02 4.993e-03 / CHEB/ -7.388e-03 -7.334e-04 7.170e-03 3.952e-03 / CHEB/ -4.189e-03 -8.106e-03 -3.369e-03 1.159e-03 /

4445.

⇔

PDepNetwork #241

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.9	+3.7	+3.6	+3.4
log₁₀(k(10 bar)/[mole,m,s])	+2.9	+4.0	+4.2	+4.1

Chebyshev(coeffs=[[8.6852,0.498127,-0.068128,-0.0020402],[0.9517,0.816239,-0.0860243,-0.0112098],[-0.358193,0.437961,0.00072289,-0.0161486],[-0.178974,0.124614,0.0409453,-0.00734658],[-0.0398252,-0.0165034,0.0294028,0.00361313],[0.0112623,-0.0351192,0.00554802,0.00576454]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -32.46
S298 (cal/mol*K) = -39.56
G298 (kcal/mol) = -20.67

! PDep reaction: PDepNetwork #241 ! Flux pairs: CF3(45), S(830); CH2CO(28), S(830); CF3(45)+CH2CO(28)(+M)=S(830)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.685e+00 4.981e-01 -6.813e-02 -2.040e-03 / CHEB/ 9.517e-01 8.162e-01 -8.602e-02 -1.121e-02 / CHEB/ -3.582e-01 4.380e-01 7.229e-04 -1.615e-02 / CHEB/ -1.790e-01 1.246e-01 4.095e-02 -7.347e-03 / CHEB/ -3.983e-02 -1.650e-02 2.940e-02 3.613e-03 / CHEB/ 1.126e-02 -3.512e-02 5.548e-03 5.765e-03 /

2485.

⇔

PDepNetwork #117

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-47.9	-17.5	-7.3	-2.4
log₁₀(k(10 bar)/[mole,m,s])	-46.9	-16.5	-6.3	-1.4

Chebyshev(coeffs=[[-43.5356,1.99855,-0.00100363,-0.00055412],[43.9837,-0.00254653,-0.00176645,-0.000975228],[0.262735,-0.0016854,-0.00116898,-0.000645257],[-0.0803158,-0.00072296,-0.000501337,-0.000276637],[-0.0769885,-3.11409e-05,-2.15868e-05,-1.19043e-05],[-0.0475139,0.000259068,0.000179504,9.89153e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 126.00
S298 (cal/mol*K) = 32.53
G298 (kcal/mol) = 116.30

! PDep reaction: PDepNetwork #117 ! Flux pairs: S(830), O(9); S(830), S(127); S(830)(+M)=O(9)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.354e+01 1.999e+00 -1.004e-03 -5.541e-04 / CHEB/ 4.398e+01 -2.547e-03 -1.766e-03 -9.752e-04 / CHEB/ 2.627e-01 -1.685e-03 -1.169e-03 -6.453e-04 / CHEB/ -8.032e-02 -7.230e-04 -5.013e-04 -2.766e-04 / CHEB/ -7.699e-02 -3.114e-05 -2.159e-05 -1.190e-05 / CHEB/ -4.751e-02 2.591e-04 1.795e-04 9.892e-05 /

1257.

⇔

Br_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+5.4	+6.3	+6.9

Arrhenius(A=(0.0026651,'m^3/(mol*s)'), n=3.02759, Ea=(20.9413,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-5R!H-R',), comment="""Estimated from node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-5R!H-R""")

H298 (kcal/mol) = -8.48
S298 (cal/mol*K) = -4.96
G298 (kcal/mol) = -7.00

! Template reaction: Br_Abstraction ! Flux pairs: S(127), 2-BTP(1); CBr(461), CH3(19); ! Estimated from node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-5R!H-R CBr(461)+S(127)=CH3(19)+2-BTP(1) 2.665100e+03 3.028 5.005

2503.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.5	+7.4

Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(1.65702,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")

H298 (kcal/mol) = -59.79
S298 (cal/mol*K) = -4.39
G298 (kcal/mol) = -58.49

! Template reaction: Disproportionation-Y ! Flux pairs: S(144), 2-BTP(1); CH3(19), CBr(461); ! Estimated from node Root_N-4R->F CH3(19)+S(144)=CBr(461)+2-BTP(1) 1.916180e+15 -0.546 0.396

2504.

⇔

Br_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+7.2	+7.6	+7.8

Arrhenius(A=(2.94036,'m^3/(mol*s)'), n=2.23507, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br_3CCl->C',), comment="""Estimated from node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br_3CCl->C""")

H298 (kcal/mol) = -69.57
S298 (cal/mol*K) = -4.52
G298 (kcal/mol) = -68.22

! Template reaction: Br_Abstraction ! Flux pairs: CH3(19), CBr(461); BrO2(145), O2(4); ! Estimated from node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br_3CCl->C BrO2(145)+CH3(19)=O2(4)+CBr(461) 2.940360e+06 2.235 0.000

2919.

⇔

PDepNetwork #162

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.6	+5.0	+5.0	+4.9
log₁₀(k(10 bar)/[mole,m,s])	+4.6	+5.1	+5.2	+5.2

Chebyshev(coeffs=[[10.5092,0.269202,-0.0882246,0.0160372],[0.339561,0.390067,-0.0955582,-0.000713499],[-0.182889,0.233646,-0.035084,-0.01129],[-0.0988475,0.115581,-0.00263485,-0.0099476],[-0.0583121,0.0484734,0.00686321,-0.00477034],[-0.0326091,0.0168839,0.00630751,-0.00104961]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -70.20
S298 (cal/mol*K) = -29.45
G298 (kcal/mol) = -61.42

! PDep reaction: PDepNetwork #162 ! Flux pairs: BR(90), CBr(461); CH3(19), CBr(461); BR(90)+CH3(19)(+M)=CBr(461)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.051e+01 2.692e-01 -8.822e-02 1.604e-02 / CHEB/ 3.396e-01 3.901e-01 -9.556e-02 -7.135e-04 / CHEB/ -1.829e-01 2.336e-01 -3.508e-02 -1.129e-02 / CHEB/ -9.885e-02 1.156e-01 -2.635e-03 -9.948e-03 / CHEB/ -5.831e-02 4.847e-02 6.863e-03 -4.770e-03 / CHEB/ -3.261e-02 1.688e-02 6.308e-03 -1.050e-03 /

359.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.3	+5.9	+5.6

Arrhenius(A=(8.53062e+13,'m^3/(mol*s)'), n=-2.53648, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_N-5BrClFINOPSSi-u0_Ext-4C-R_N-6R!H->F',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_N-5BrClFINOPSSi-u0_Ext-4C-R_N-6R!H->F""")

H298 (kcal/mol) = -61.58
S298 (cal/mol*K) = -7.88
G298 (kcal/mol) = -59.23

! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_N-5BrClFINOPSSi-u0_Ext-4C-R_N-6R!H->F HO2(13)+S(130)=O2(4)+2-BTP(1) 8.530620e+19 -2.536 0.000

367.

⇔

PDepNetwork #1

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-33.2	-9.3	-1.6	+2.0
log₁₀(k(10 bar)/[mole,m,s])	-33.1	-9.1	-1.2	+2.6

Chebyshev(coeffs=[[-30.2377,0.456729,-0.0599169,0.00344184],[34.7525,0.692484,-0.0885521,-0.00258804],[-0.331881,0.335546,-0.039795,-0.00667854],[-0.136408,0.124052,0.000204101,-0.00957707],[-0.0729999,0.0479122,0.0150499,-0.00920213],[-0.0431894,0.0167678,0.0159565,-0.00526593]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 110.74
S298 (cal/mol*K) = 29.57
G298 (kcal/mol) = 101.93

! PDep reaction: PDepNetwork #1 ! Flux pairs: 2-BTP(1), H(8); 2-BTP(1), S(130); 2-BTP(1)(+M)=H(8)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.024e+01 4.567e-01 -5.992e-02 3.442e-03 / CHEB/ 3.475e+01 6.925e-01 -8.855e-02 -2.588e-03 / CHEB/ -3.319e-01 3.355e-01 -3.979e-02 -6.679e-03 / CHEB/ -1.364e-01 1.241e-01 2.041e-04 -9.577e-03 / CHEB/ -7.300e-02 4.791e-02 1.505e-02 -9.202e-03 / CHEB/ -4.319e-02 1.677e-02 1.596e-02 -5.266e-03 /

499.

⇔

PDepNetwork #5

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-6.6	+1.9	+4.8	+6.3
log₁₀(k(10 bar)/[mole,m,s])	-6.6	+2.2	+5.4	+7.1

Chebyshev(coeffs=[[-5.49265,0.58755,-0.088091,0.0103628],[12.3976,0.804199,-0.0541069,-0.0235222],[0.119129,0.357808,-0.0124579,-0.0163001],[0.0453372,0.0851895,0.0135634,-0.00470634],[0.0333923,0.00906314,0.0250989,-0.00368696],[-0.0150719,0.00283562,0.0172972,-0.00302465]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 36.26
S298 (cal/mol*K) = 24.46
G298 (kcal/mol) = 28.97

! PDep reaction: PDepNetwork #5 ! Flux pairs: S(132), H(8); S(132), S(130); S(132)(+M)=H(8)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.493e+00 5.875e-01 -8.809e-02 1.036e-02 / CHEB/ 1.240e+01 8.042e-01 -5.411e-02 -2.352e-02 / CHEB/ 1.191e-01 3.578e-01 -1.246e-02 -1.630e-02 / CHEB/ 4.534e-02 8.519e-02 1.356e-02 -4.706e-03 / CHEB/ 3.339e-02 9.063e-03 2.510e-02 -3.687e-03 / CHEB/ -1.507e-02 2.836e-03 1.730e-02 -3.025e-03 /

521.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.6	+6.3	+6.1

Arrhenius(A=(1.35925e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(2.68244,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -69.23
S298 (cal/mol*K) = -7.74
G298 (kcal/mol) = -66.92

! Template reaction: Disproportionation ! Flux pairs: S(130), 2-BTP(1); S(127), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 S(130)+S(127)=CF3CCH(84)+2-BTP(1) 1.359246e+18 -1.804 0.641 DUPLICATE

526.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.6	+7.5	+7.5

H298 (kcal/mol) = -69.23
S298 (cal/mol*K) = -7.74
G298 (kcal/mol) = -66.92

! Template reaction: Disproportionation-Y ! Flux pairs: S(130), 2-BTP(1); S(127), CF3CCH(84); ! Estimated from node Root_N-4R->F S(130)+S(127)=CF3CCH(84)+2-BTP(1) 1.916180e+15 -0.546 0.000 DUPLICATE

541.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.3	+7.1	+6.9

Arrhenius(A=(8.95305e+10,'m^3/(mol*s)'), n=-1.20015, Ea=(1.66634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06441072249882406, var=0.5712339948626487, Tref=1000.0, N=21, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s',), comment="""Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s""")

H298 (kcal/mol) = -77.95
S298 (cal/mol*K) = 4.91
G298 (kcal/mol) = -79.41

! Template reaction: Disproportionation-Y ! Flux pairs: S(130), CF3CCH(84); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s H(8)+S(130)=HBR(92)+CF3CCH(84) 8.953050e+16 -1.200 0.398

584.

⇔

PDepNetwork #19

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-30.6	-12.3	-5.8	-2.4
log₁₀(k(10 bar)/[mole,m,s])	-31.5	-13.0	-6.2	-2.6

Chebyshev(coeffs=[[-21.7501,-1.44102,-0.046323,0.00320209],[26.5501,0.847235,-0.0645496,-0.00659595],[0.518312,0.374747,-0.0287037,-0.0102299],[0.216222,0.0821702,0.0104928,-0.00709993],[0.0373321,0.0112317,0.0283898,-0.00659684],[-0.0319961,0.00887253,0.020349,-0.00458294]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 77.95
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = 79.41

! PDep reaction: PDepNetwork #19 ! Flux pairs: CF3CCH(84), S(130); HBR(92), H(8); HBR(92)+CF3CCH(84)(+M)=H(8)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.175e+01 -1.441e+00 -4.632e-02 3.202e-03 / CHEB/ 2.655e+01 8.472e-01 -6.455e-02 -6.596e-03 / CHEB/ 5.183e-01 3.747e-01 -2.870e-02 -1.023e-02 / CHEB/ 2.162e-01 8.217e-02 1.049e-02 -7.100e-03 / CHEB/ 3.733e-02 1.123e-02 2.839e-02 -6.597e-03 / CHEB/ -3.200e-02 8.873e-03 2.035e-02 -4.583e-03 /

854.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+3.6	+3.7	+3.7

Arrhenius(A=(18919.9,'m^3/(mol*s)'), n=-0.120492, Ea=(6.07259,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_N-1BrCHN->C_N-1BrHN->H_N-1BrN->N',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_N-1BrCHN->C_N-1BrHN->H_N-1BrN->N""")

H298 (kcal/mol) = -23.34
S298 (cal/mol*K) = -7.81
G298 (kcal/mol) = -21.01

! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); HBR(92), BR(90); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_N-1BrCHN->C_N-1BrHN->H_N-1BrN->N HBR(92)+S(130)=BR(90)+2-BTP(1) 1.891990e+10 -0.120 1.451

1061.

⇔

PDepNetwork #35

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-14.4	-2.1	+2.1	+4.0
log₁₀(k(10 bar)/[mole,m,s])	-15.4	-2.8	+1.6	+3.8

Chebyshev(coeffs=[[-12.8264,-1.34966,-0.140116,0.0398287],[17.7132,0.902177,-0.1352,0.00931093],[0.0123136,0.444194,-0.0605597,-0.0095756],[-0.00970247,0.154924,-0.0112435,-0.0102513],[-0.0614194,0.0582289,0.0116317,-0.0092385],[-0.0747944,0.034447,0.0101184,-0.00623082]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 54.60
S298 (cal/mol*K) = 17.37
G298 (kcal/mol) = 49.43

! PDep reaction: PDepNetwork #35 ! Flux pairs: S(164), H(8); S(164), S(130); S(164)(+M)=H(8)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.283e+01 -1.350e+00 -1.401e-01 3.983e-02 / CHEB/ 1.771e+01 9.022e-01 -1.352e-01 9.311e-03 / CHEB/ 1.231e-02 4.442e-01 -6.056e-02 -9.576e-03 / CHEB/ -9.702e-03 1.549e-01 -1.124e-02 -1.025e-02 / CHEB/ -6.142e-02 5.823e-02 1.163e-02 -9.239e-03 / CHEB/ -7.479e-02 3.445e-02 1.012e-02 -6.231e-03 /

1074.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+3.1	+4.4	+5.2

Arrhenius(A=(1.3455e-06,'cm^3/(mol*s)'), n=5.29789, Ea=(16.7308,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.39948, dn = +|- 0.114991, dEa = +|- 0.625775 kJ/molMatched reaction 3342 C3HBrF3-2 + CHF3 <=> C3H2BrF3-2 + CF3 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_Sp-7R!H=1C_8R!H->Br] family: H_Abstraction""")

H298 (kcal/mol) = -4.92
S298 (cal/mol*K) = -0.94
G298 (kcal/mol) = -4.64

! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); CHF3(42), CF3(45); ! Fitted to 50 data points; dA = *|/ 2.39948, dn = +|- 0.114991, dEa = +|- 0.625775 kJ/molMatched reaction 3342 C3HBrF3-2 + CHF3 <=> C3H2BrF3-2 + CF3 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClH ! INOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_Sp-7R!H=1C_8R!H->Br] ! family: H_Abstraction CHF3(42)+S(130)=CF3(45)+2-BTP(1) 1.345500e-06 5.298 3.999

1261.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+5.5	+6.6	+7.3

Arrhenius(A=(1.15229e-07,'m^3/(mol*s)'), n=4.45282, Ea=(16.7472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_1BrCHN->C_Ext-4C-R_Ext-4C-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_1BrCHN->C_Ext-4C-R_Ext-4C-R Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -5.77
S298 (cal/mol*K) = -0.26
G298 (kcal/mol) = -5.69

! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); CH4(3), CH3(19); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_1BrCHN->C_Ext-4C-R_Ext-4C-R ! Multiplied by reaction path degeneracy 4.0 CH4(3)+S(130)=CH3(19)+2-BTP(1) 1.152292e-01 4.453 4.003

1686.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+4.9	+5.6	+6.1

Arrhenius(A=(1.28626e-05,'m^3/(mol*s)'), n=3.39388, Ea=(7.4881,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_N-1O-u0_Ext-4C-R_5R!H->C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_N-1O-u0_Ext-4C-R_5R!H->C""")

H298 (kcal/mol) = -7.94
S298 (cal/mol*K) = -7.62
G298 (kcal/mol) = -5.67

! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); OH(2), O(9); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_N-1O-u0_Ext-4C-R_5R!H->C OH(2)+S(130)=O(9)+2-BTP(1) 1.286260e+01 3.394 1.790

2167.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.1	+6.4	+6.8	+7.0

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(5980,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3208 HO + C3H2BrF3 <=> H2O + C3HBrF3 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS-R_N-5R!H->O_N-1R-inRing_3BrIOS->O_3O-u1_Sp-5BrCClFINPSSi-4BrCCClFINNPSSSi_5BrCClFINPSSi->Br] family: H_Abstraction""")

H298 (kcal/mol) = -8.02
S298 (cal/mol*K) = 3.28
G298 (kcal/mol) = -9.00

! Template reaction: H_Abstraction ! Flux pairs: 2-BTP(1), S(130); OH(2), H2O(5); ! Matched reaction 3208 HO + C3H2BrF3 <=> H2O + C3HBrF3 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N- ! Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS- ! R_N-5R!H->O_N-1R-inRing_3BrIOS->O_3O-u1_Sp-5BrCClFINPSSi-4BrCCClFINNPSSSi_5BrCClFINPSSi->Br] ! family: H_Abstraction OH(2)+2-BTP(1)=H2O(5)+S(130) 5.000000e+13 0.000 5.980

2526.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.6	+7.5	+7.5

H298 (kcal/mol) = -72.88
S298 (cal/mol*K) = -12.16
G298 (kcal/mol) = -69.26

! Template reaction: Disproportionation-Y ! Flux pairs: S(127), 2-BTP(1); S(389), C2H2(23); ! Estimated from node Root_N-4R->F S(389)+S(127)=C2H2(23)+2-BTP(1) 1.916180e+15 -0.546 0.000

2541.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.0	+3.4	+4.8	+5.5

Arrhenius(A=(3.83236e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(87.3824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = 8.83
S298 (cal/mol*K) = 1.74
G298 (kcal/mol) = 8.31

! Template reaction: Disproportionation-Y ! Flux pairs: S(130), CF3CCH(84); O2(4), BrO2(145); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(130)=BrO2(145)+CF3CCH(84) 3.832360e+15 -0.546 20.885

2893.

⇔

PDepNetwork #140

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.8	+4.6	+4.3	+4.0
log₁₀(k(10 bar)/[mole,m,s])	+5.4	+5.4	+5.2	+5.0

Chebyshev(coeffs=[[10.5253,1.31082,-0.141629,-0.0152257],[-0.428044,0.648248,0.0790119,-0.00916097],[-0.14417,0.0446806,0.0397471,0.00939131],[-0.074557,-0.00527051,0.0110474,0.00518136],[-0.0557196,-0.00226951,0.00434034,0.00280373],[-0.0201977,-0.00757083,-0.000785095,0.00121769]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -9.46
S298 (cal/mol*K) = -26.67
G298 (kcal/mol) = -1.51

! PDep reaction: PDepNetwork #140 ! Flux pairs: BR(90), S(130); CF3CCH(84), S(130); BR(90)+CF3CCH(84)(+M)=S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.053e+01 1.311e+00 -1.416e-01 -1.523e-02 / CHEB/ -4.280e-01 6.482e-01 7.901e-02 -9.161e-03 / CHEB/ -1.442e-01 4.468e-02 3.975e-02 9.391e-03 / CHEB/ -7.456e-02 -5.271e-03 1.105e-02 5.181e-03 / CHEB/ -5.572e-02 -2.270e-03 4.340e-03 2.804e-03 / CHEB/ -2.020e-02 -7.571e-03 -7.851e-04 1.218e-03 /

2575.

⇔

PDepNetwork #123

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-20.1	-6.1	-1.3	+1.2
log₁₀(k(10 bar)/[mole,m,s])	-20.1	-6.1	-1.3	+1.2

Chebyshev(coeffs=[[-12.04,-0.0203348,-0.0139889,-0.00761641],[20.3785,0.0146235,0.00999292,0.00537899],[0.258541,0.000647324,0.000478875,0.00029158],[0.0481682,0.000384764,0.000266917,0.0001474],[0.0029003,0.000217397,0.000151085,8.36708e-05],[-0.00701203,0.000129031,8.96466e-05,4.9623e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #123 ! Flux pairs: 2-BTP(1), S(164); C2H2(23), C2H2(23); C2H2(23)+2-BTP(1)(+M)=C2H2(23)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.204e+01 -2.033e-02 -1.399e-02 -7.616e-03 / CHEB/ 2.038e+01 1.462e-02 9.993e-03 5.379e-03 / CHEB/ 2.585e-01 6.473e-04 4.789e-04 2.916e-04 / CHEB/ 4.817e-02 3.848e-04 2.669e-04 1.474e-04 / CHEB/ 2.900e-03 2.174e-04 1.511e-04 8.367e-05 / CHEB/ -7.012e-03 1.290e-04 8.965e-05 4.962e-05 / DUPLICATE

2611.

⇔

PDepNetwork #122

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-19.4	-4.8	+0.1	+2.5
log₁₀(k(10 bar)/[mole,m,s])	-19.4	-4.8	+0.1	+2.5

Chebyshev(coeffs=[[-11.3056,-0.0225299,-0.015482,-0.0084137],[21.1252,0.0155776,0.0106256,0.00570176],[0.169602,0.00109631,0.000791714,0.00046553],[0.00132007,0.000823967,0.000570003,0.000313293],[-0.0261034,0.000495839,0.000343988,0.000189945],[-0.0250223,0.000277166,0.000192525,0.000106532]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #122 ! Flux pairs: 2-BTP(1), S(164); C2H2(23), C2H2(23); C2H2(23)+2-BTP(1)(+M)=C2H2(23)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.131e+01 -2.253e-02 -1.548e-02 -8.414e-03 / CHEB/ 2.113e+01 1.558e-02 1.063e-02 5.702e-03 / CHEB/ 1.696e-01 1.096e-03 7.917e-04 4.655e-04 / CHEB/ 1.320e-03 8.240e-04 5.700e-04 3.133e-04 / CHEB/ -2.610e-02 4.958e-04 3.440e-04 1.899e-04 / CHEB/ -2.502e-02 2.772e-04 1.925e-04 1.065e-04 / DUPLICATE

350.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.3	+6.1	+6.0

Arrhenius(A=(3.24e+08,'m^3/(mol*s)'), n=-0.75, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R_Ext-2R!H-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R_Ext-2R!H-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -68.65
S298 (cal/mol*K) = -15.52
G298 (kcal/mol) = -64.03

! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); S(130), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 3.0 S(130)+S(140)=2-BTP(1)+2-BTP(1) 3.240000e+14 -0.750 0.000

356.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.0	+5.9	+5.9

Arrhenius(A=(3.37749e+07,'m^3/(mol*s)'), n=-0.5, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=2.413897921625164, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->C_2R!H->C_Ext-2C-R_Sp-2C-1R!H_Ext-2C-R',), comment="""Estimated from node Root_4R->C_2R!H->C_Ext-2C-R_Sp-2C-1R!H_Ext-2C-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -62.89
S298 (cal/mol*K) = -15.26
G298 (kcal/mol) = -58.34

! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CH3(19), CH4(3); ! Estimated from node Root_4R->C_2R!H->C_Ext-2C-R_Sp-2C-1R!H_Ext-2C-R ! Multiplied by reaction path degeneracy 3.0 CH3(19)+S(140)=CH4(3)+2-BTP(1) 3.377490e+13 -0.500 0.000

511.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.0	+6.3	+6.8	+7.1

Arrhenius(A=(370377,'m^3/(mol*s)'), n=0.637833, Ea=(22.1147,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.04646443070779681, var=0.35179651879216745, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -45.31
S298 (cal/mol*K) = -7.71
G298 (kcal/mol) = -43.02

! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); BR(90), HBR(92); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN ! Multiplied by reaction path degeneracy 3.0 BR(90)+S(140)=HBR(92)+2-BTP(1) 3.703770e+11 0.638 5.286

1563.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.3	+3.2	+4.7	+5.4

Arrhenius(A=(4.338e+07,'m^3/(mol*s)'), n=4.65296e-09, Ea=(85.4004,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-2R!H-R_6R!H->C',), comment="""Estimated from node Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-2R!H-R_6R!H->C Multiplied by reaction path degeneracy 6.0""")

H298 (kcal/mol) = -7.07
S298 (cal/mol*K) = -7.64
G298 (kcal/mol) = -4.80

! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); O2(4), HO2(13); ! Estimated from node Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-2R!H-R_6R!H->C ! Multiplied by reaction path degeneracy 6.0 O2(4)+S(140)=HO2(13)+2-BTP(1) 4.338000e+13 0.000 20.411

2740.

⇔

PDepNetwork #126

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-2.1	+0.4	+1.6	+2.3
log₁₀(k(10 bar)/[mole,m,s])	-2.1	+0.4	+1.6	+2.3

Chebyshev(coeffs=[[4.56733,-0.0750389,-0.0445781,-0.0183707],[3.66311,0.115031,0.0672966,0.026763],[0.409616,-0.0479466,-0.0262039,-0.00869349],[0.154138,0.0046733,0.000955968,-0.00124859],[0.0573526,0.00420266,0.00299772,0.00164517],[0.021095,-0.000578284,-0.000177067,0.000108303]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -7.07
S298 (cal/mol*K) = -7.64
G298 (kcal/mol) = -4.80

! PDep reaction: PDepNetwork #126 ! Flux pairs: S(140), 2-BTP(1); O2(4), HO2(13); O2(4)+S(140)(+M)=HO2(13)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.567e+00 -7.504e-02 -4.458e-02 -1.837e-02 / CHEB/ 3.663e+00 1.150e-01 6.730e-02 2.676e-02 / CHEB/ 4.096e-01 -4.795e-02 -2.620e-02 -8.693e-03 / CHEB/ 1.541e-01 4.673e-03 9.560e-04 -1.249e-03 / CHEB/ 5.735e-02 4.203e-03 2.998e-03 1.645e-03 / CHEB/ 2.110e-02 -5.783e-04 -1.771e-04 1.083e-04 /

2143.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.3	+7.5	+7.6

Arrhenius(A=(3.53358e+06,'m^3/(mol*s)'), n=0.389032, Ea=(8.0105,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.019798037294047843, var=0.24093979244798794, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -76.67
S298 (cal/mol*K) = -12.24
G298 (kcal/mol) = -73.02

! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); OH(2), H2O(5); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O ! Multiplied by reaction path degeneracy 3.0 OH(2)+S(140)=H2O(5)+2-BTP(1) 3.533580e+12 0.389 1.915

2165.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(9e+07,'m^3/(mol*s)'), n=1.9444e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_Sp-2R!H-1CN_1CN->C_Ext-2R!H-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_Sp-2R!H-1CN_1CN->C_Ext-2R!H-R_Ext-2R!H-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -60.72
S298 (cal/mol*K) = -7.90
G298 (kcal/mol) = -58.36

! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); O(9), OH(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_Sp-2R!H-1CN_1CN->C_Ext-2R!H-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 3.0 O(9)+S(140)=OH(2)+2-BTP(1) 9.000000e+13 0.000 0.000

2336.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+07,'m^3/(mol*s)'), n=-8.7362e-10, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -63.73
S298 (cal/mol*K) = -14.58
G298 (kcal/mol) = -59.38

! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CF3(45), CHF3(42); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 3.0 CF3(45)+S(140)=CHF3(42)+2-BTP(1) 3.000000e+13 -0.000 0.000

2424.

⇔

PDepNetwork #113

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.3	+7.2	+7.4	+7.4
log₁₀(k(10 bar)/[mole,m,s])	+6.3	+7.2	+7.6	+7.8

Chebyshev(coeffs=[[12.4268,0.235928,-0.051533,0.00114703],[0.924467,0.425741,-0.0880339,-2.62874e-05],[-0.0211699,0.31009,-0.0523001,-0.00467039],[-0.0917351,0.176216,-0.0158502,-0.00727413],[-0.0559891,0.0701219,0.00619781,-0.00584669],[-0.0180891,0.0103347,0.0117622,-0.00207701]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -42.09
S298 (cal/mol*K) = -14.05
G298 (kcal/mol) = -37.90

! PDep reaction: PDepNetwork #113 ! Flux pairs: H(8), S(140); 2-BTP(1), S(140); H(8)+2-BTP(1)(+M)=S(140)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.243e+01 2.359e-01 -5.153e-02 1.147e-03 / CHEB/ 9.245e-01 4.257e-01 -8.803e-02 -2.629e-05 / CHEB/ -2.117e-02 3.101e-01 -5.230e-02 -4.670e-03 / CHEB/ -9.174e-02 1.762e-01 -1.585e-02 -7.274e-03 / CHEB/ -5.599e-02 7.012e-02 6.198e-03 -5.847e-03 / CHEB/ -1.809e-02 1.033e-02 1.176e-02 -2.077e-03 /

2630.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.9	+7.2	+7.5

Arrhenius(A=(46.3668,'m^3/(mol*s)'), n=1.75695, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.08632617016562141, var=3.5844341832959157, Tref=1000.0, N=116, data_mean=0.0, correlation='Root_Ext-4R-R',), comment="""Estimated from node Root_Ext-4R-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -56.14
S298 (cal/mol*K) = -12.20
G298 (kcal/mol) = -52.51

! Template reaction: Disproportionation ! Flux pairs: S(140), S(140); S(164), 2-BTP(1); ! Estimated from node Root_Ext-4R-R ! Multiplied by reaction path degeneracy 3.0 S(164)+S(140)=2-BTP(1)+S(140) 4.636680e+07 1.757 0.000

2647.

⇔

PDepNetwork #125

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-25.9	-7.7	-2.5	-0.3
log₁₀(k(10 bar)/[mole,m,s])	-25.4	-6.9	-1.6	+0.6

Chebyshev(coeffs=[[-24.6781,1.37524,-0.255289,-0.0320009],[27.16,0.431127,0.130292,-0.0206287],[-1.12399,0.101882,0.0524391,0.0106686],[-0.368578,-0.0176951,0.00399788,0.00962598],[-0.100831,-0.0298302,-0.0103873,0.00174926],[-0.0212638,-0.0134571,-0.0076539,-0.00205488]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 98.23
S298 (cal/mol*K) = 26.25
G298 (kcal/mol) = 90.41

! PDep reaction: PDepNetwork #125 ! Flux pairs: S(140), H(8); S(140), S(164); S(140)(+M)=H(8)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.468e+01 1.375e+00 -2.553e-01 -3.200e-02 / CHEB/ 2.716e+01 4.311e-01 1.303e-01 -2.063e-02 / CHEB/ -1.124e+00 1.019e-01 5.244e-02 1.067e-02 / CHEB/ -3.686e-01 -1.770e-02 3.998e-03 9.626e-03 / CHEB/ -1.008e-01 -2.983e-02 -1.039e-02 1.749e-03 / CHEB/ -2.126e-02 -1.346e-02 -7.654e-03 -2.055e-03 /

2668.

⇔

PDepNetwork #129

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+1.6	+3.8	+4.5	+4.8
log₁₀(k(10 bar)/[mole,m,s])	+1.6	+3.8	+4.5	+4.8

Chebyshev(coeffs=[[7.78486,-0.0098726,-0.00681387,-0.00373036],[3.33743,0.00958286,0.00659019,0.00358611],[-0.131433,-0.00128994,-0.000872765,-0.00046172],[-0.022177,-0.00027888,-0.000195688,-0.000110071],[-0.00929177,-3.77917e-05,-2.6467e-05,-1.48447e-05],[-0.0102522,4.54857e-05,3.14466e-05,1.72646e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #129 ! Flux pairs: CH2CO(28), CH2CO(28); O2(157), O2(4); O2(157)+CH2CO(28)(+M)=O2(4)+CH2CO(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.785e+00 -9.873e-03 -6.814e-03 -3.730e-03 / CHEB/ 3.337e+00 9.583e-03 6.590e-03 3.586e-03 / CHEB/ -1.314e-01 -1.290e-03 -8.728e-04 -4.617e-04 / CHEB/ -2.218e-02 -2.789e-04 -1.957e-04 -1.101e-04 / CHEB/ -9.292e-03 -3.779e-05 -2.647e-05 -1.484e-05 / CHEB/ -1.025e-02 4.549e-05 3.145e-05 1.726e-05 / DUPLICATE

2688.

⇔

PDepNetwork #128

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-30.9	-12.4	-6.3	-3.3
log₁₀(k(10 bar)/[mole,m,s])	-30.9	-12.4	-6.3	-3.3

Chebyshev(coeffs=[[-22.4842,-0.00227769,-0.00158343,-0.000877372],[27.1127,0.00155695,0.00108142,0.000598335],[-0.082068,-0.000209457,-0.000145101,-7.99312e-05],[-0.0259856,2.31559e-05,1.59838e-05,8.75216e-06],[-0.011916,1.17051e-05,8.1515e-06,4.5297e-06],[-0.00485703,1.80113e-06,1.25614e-06,6.99696e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #128 ! Flux pairs: CH2CO(28), CH2CO(28); O2(157), O2(4); O2(157)+CH2CO(28)(+M)=O2(4)+CH2CO(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.248e+01 -2.278e-03 -1.583e-03 -8.774e-04 / CHEB/ 2.711e+01 1.557e-03 1.081e-03 5.983e-04 / CHEB/ -8.207e-02 -2.095e-04 -1.451e-04 -7.993e-05 / CHEB/ -2.599e-02 2.316e-05 1.598e-05 8.752e-06 / CHEB/ -1.192e-02 1.171e-05 8.151e-06 4.530e-06 / CHEB/ -4.857e-03 1.801e-06 1.256e-06 6.997e-07 / DUPLICATE

2712.

⇔

PDepNetwork #127

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-3.1	+0.7	+2.2	+3.0
log₁₀(k(10 bar)/[mole,m,s])	-3.1	+0.7	+2.2	+3.0

Chebyshev(coeffs=[[3.69354,-0.0224479,-0.015431,-0.00839085],[5.40319,0.0146546,0.00999393,0.00536084],[0.321372,0.000568844,0.000425296,0.00026276],[0.0891441,0.00044523,0.000307622,0.000168743],[0.0223861,0.000259059,0.000179706,9.92152e-05],[0.00246284,0.000151021,0.000104804,5.79019e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #127 ! Flux pairs: CH2CO(28), CH2CO(28); O2(157), O2(4); O2(157)+CH2CO(28)(+M)=O2(4)+CH2CO(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.694e+00 -2.245e-02 -1.543e-02 -8.391e-03 / CHEB/ 5.403e+00 1.465e-02 9.994e-03 5.361e-03 / CHEB/ 3.214e-01 5.688e-04 4.253e-04 2.628e-04 / CHEB/ 8.914e-02 4.452e-04 3.076e-04 1.687e-04 / CHEB/ 2.239e-02 2.591e-04 1.797e-04 9.922e-05 / CHEB/ 2.463e-03 1.510e-04 1.048e-04 5.790e-05 / DUPLICATE

2791.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+7.2	+7.4	+7.4

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 172 C3H2F3 + O <=> C3HF3 + HO-2 in Disproportionation/training This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_N-Sp-2R!H-1CN_Ext-2R!H-R] family: Disproportionation""")

H298 (kcal/mol) = -61.29
S298 (cal/mol*K) = -0.13
G298 (kcal/mol) = -61.25

! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); O(9), OH(2); ! Matched reaction 172 C3H2F3 + O <=> C3HF3 + HO-2 in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_N-Sp-2R!H-1CN_Ext-2R!H-R] ! family: Disproportionation O(9)+S(127)=OH(2)+CF3CCH(84) 5.000000e+13 0.000 2.390

2797.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+6.7	+7.0	+7.2

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 173 C3H2F3 + HO <=> C3HF3 + H2O in Disproportionation/training This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl_4BrHO->O_2R!H->C] family: Disproportionation""")

H298 (kcal/mol) = -77.25
S298 (cal/mol*K) = -4.47
G298 (kcal/mol) = -75.91

! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); OH(2), H2O(5); ! Matched reaction 173 C3H2F3 + HO <=> C3HF3 + H2O in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N- ! Sp-2R!H-1CN_N-5R!H->Cl_4BrHO->O_2R!H->C] ! family: Disproportionation OH(2)+S(127)=H2O(5)+CF3CCH(84) 5.000000e+13 0.000 4.780

2798.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.6	+6.6

Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(-310,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3190 HO + BrH <=> H2O + Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_1R->O_N-3BrClHINOS->O_N-3BrClHINS->Cl_1O-u0_3BrHINS-u1_N-3BrHINS->I_N-3BrHNS->N_N-3BrHS->H_3BrS->Br] family: H_Abstraction""")

H298 (kcal/mol) = -31.36
S298 (cal/mol*K) = -4.53
G298 (kcal/mol) = -30.01

! Template reaction: H_Abstraction ! Flux pairs: OH(2), H2O(5); HBR(92), BR(90); ! Matched reaction 3190 HO + BrH <=> H2O + Br in H_Abstraction/training ! This reaction matched rate rule ! [Root_N-3R->F_N-3BrCClHINOS->C_1R->O_N-3BrClHINOS->O_N-3BrClHINS->Cl_1O-u0_3BrHINS-u1_N-3BrHINS->I_N-3BrHNS->N_N-3BrHS->H_3BrS->Br] ! family: H_Abstraction HBR(92)+OH(2)=BR(90)+H2O(5) 4.000000e+12 0.000 -0.310

2801.

⇔

Br_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.9	+6.6	+7.3	+7.8

Arrhenius(A=(2.05119e+08,'cm^3/(mol*s)'), n=1.83231, Ea=(22.8571,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.12299, dn = +|- 0.0152394, dEa = +|- 0.0829323 kJ/molMatched reaction 17 H + CH3Br-2 <=> CH3-2 + BrH in Br_Abstraction/training This reaction matched rate rule [Root_1R->H_3R->C_3C-u1] family: Br_Abstraction""")

H298 (kcal/mol) = -17.20
S298 (cal/mol*K) = 7.69
G298 (kcal/mol) = -19.50

! Template reaction: Br_Abstraction ! Flux pairs: H(8), HBR(92); CBr(461), CH3(19); ! Fitted to 50 data points; dA = *|/ 1.12299, dn = +|- 0.0152394, dEa = +|- 0.0829323 kJ/molMatched reaction 17 H + CH3Br-2 <=> CH3-2 + BrH in ! Br_Abstraction/training ! This reaction matched rate rule [Root_1R->H_3R->C_3C-u1] ! family: Br_Abstraction H(8)+CBr(461)=HBR(92)+CH3(19) 2.051190e+08 1.832 5.463

2813.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.2	+7.0	+6.9

Arrhenius(A=(8.95305e+10,'m^3/(mol*s)'), n=-1.20015, Ea=(3.14785,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06441072249882406, var=0.5712339948626487, Tref=1000.0, N=21, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s',), comment="""Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s""")

H298 (kcal/mol) = -72.39
S298 (cal/mol*K) = 7.00
G298 (kcal/mol) = -74.48

! Template reaction: Disproportionation-Y ! Flux pairs: S(479), CH2CO(28); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s H(8)+S(479)=HBR(92)+CH2CO(28) 8.953050e+16 -1.200 0.752

2864.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 176 C3H2F3 + CF3 <=> CHF3 + C3HF3 in Disproportionation/training This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H] family: Disproportionation""")

H298 (kcal/mol) = -64.30
S298 (cal/mol*K) = -6.80
G298 (kcal/mol) = -62.27

! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CF3(45), CHF3(42); ! Matched reaction 176 C3H2F3 + CF3 <=> CHF3 + C3HF3 in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H] ! family: Disproportionation CF3(45)+S(127)=CHF3(42)+CF3CCH(84) 2.000000e+13 0.000 0.000

2875.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.6	+7.5	+7.4

Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(1.42288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")

H298 (kcal/mol) = -60.74
S298 (cal/mol*K) = -2.78
G298 (kcal/mol) = -59.91

! Template reaction: Disproportionation-Y ! Flux pairs: S(130), CF3CCH(84); CH3(19), CBr(461); ! Estimated from node Root_N-4R->F CH3(19)+S(130)=CBr(461)+CF3CCH(84) 1.916180e+15 -0.546 0.340

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+5.1	+6.1	+6.8

MultiArrhenius(arrhenius=[Arrhenius(A=(3.848e+12,'cm^3/(mol*s)'), n=0, Ea=(7950,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.687e+14,'cm^3/(mol*s)'), n=0, Ea=(19180,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 1.40
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 0.91

! Library reaction: FFCM1(-) O(9)+H2(10)=H(8)+OH(2) 3.848000e+12 0.000 7.950 DUPLICATE ! Library reaction: FFCM1(-) O(9)+H2(10)=H(8)+OH(2) 6.687000e+14 0.000 19.180 DUPLICATE

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.9	+6.1	+6.6	+7.0

Arrhenius(A=(2.256e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3437,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = -13.76

! Library reaction: FFCM1(-) ! Flux pairs: OH(2), H2O(5); H2(10), H(8); OH(2)+H2(10)=H(8)+H2O(5) 2.256000e+08 1.510 3.437

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-34.4	-12.3	-5.1	-1.6
log₁₀(k(10 bar)/[mole,m,s])	-33.4	-11.3	-4.1	-0.6

ThirdBody(arrheniusLow=Arrhenius(A=(4.58e+19,'cm^3/(mol*s)'), n=-1.4, Ea=(104390,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 0, Molecule(smiles="[He]"): 0, Molecule(smiles="N#N"): 1.01, Molecule(smiles="[H][H]"): 2.55, Molecule(smiles="O"): 12.02, Molecule(smiles="[C-]#[O+]"): 1.95, Molecule(smiles="O=C=O"): 3.83, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})

H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17

! Library reaction: FFCM1(-) ! Flux pairs: H2(10), H(8); H2(10), H(8); H2(10)+M=H(8)+H(8)+M 4.580e+19 -1.400 104.390 N2/1.01/ H2(10)/2.55/ H2O(5)/12.02/ CO(15)/1.95/ CH4(3)/2.00/ CH2O(20)/2.50/ C2H6(31)/3.00/

15.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+7.0	+7.3	+7.5

Arrhenius(A=(2.945e+06,'cm^3/(mol*s)'), n=2.087, Ea=(-1455,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -55.04
S298 (cal/mol*K) = -1.92
G298 (kcal/mol) = -54.47

! Library reaction: FFCM1(-) ! Flux pairs: HO2(13), O2(4); H(8), H2(10); H(8)+HO2(13)=O2(4)+H2(10) 2.945000e+06 2.087 -1.455

38.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1.089e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -23.17
S298 (cal/mol*K) = -4.35
G298 (kcal/mol) = -21.87

! Library reaction: FFCM1(-) ! Flux pairs: CH(7), C(6); H(8), H2(10); H(8)+CH(7)=H2(10)+C(6) 1.089000e+14 0.000 0.000

42.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.2	+6.5	+6.1	+5.8
log₁₀(k(10 bar)/[mole,m,s])	+7.7	+7.3	+7.0	+6.7

Troe(arrheniusHigh=Arrhenius(A=(5.13e+13,'cm^3/(mol*s)'), n=0.15, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.43e+22,'cm^6/(mol^2*s)'), n=-1.6, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.514, T3=(152,'K'), T1=(22850,'K'), T2=(10350,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.71, Molecule(smiles="[He]"): 0.7, Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})

H298 (kcal/mol) = -107.34
S298 (cal/mol*K) = -28.61
G298 (kcal/mol) = -98.81

! Library reaction: FFCM1(-) ! Flux pairs: H2(10), CH3(19); CH(7), CH3(19); H2(10)+CH(7)(+M)=CH3(19)(+M) 5.130e+13 0.150 0.000 CH4(3)/2.00/ H2O(5)/6.00/ CO(15)/1.50/ CH2O(20)/2.50/ C2H6(31)/3.00/ LOW/ 2.430e+22 -1.600 0.000 / TROE/ 5.140e-01 152 2.28e+04 1.04e+04 /

131.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+5.1	+6.2	+6.9

Arrhenius(A=(478100,'cm^3/(mol*s)'), n=2.5, Ea=(9588,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 0.77
S298 (cal/mol*K) = 5.71
G298 (kcal/mol) = -0.93

! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), CH3(19); H(8), H2(10); H(8)+CH4(3)=H2(10)+CH3(19) 4.781000e+05 2.500 9.588

2388.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+5.8	+6.8	+7.3

Arrhenius(A=(8e+14,'cm^3/(mol*s)'), n=0, Ea=(14340,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3207 H + C3H2BrF3 <=> H2 + C3HBrF3 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_3BrClHINOS->H_N-4CNS->N_N-1R-inRing_Ext-4CS-R_5R!H->C_Ext-4CS-R_N-6R!H->F] family: H_Abstraction""")

H298 (kcal/mol) = 6.54
S298 (cal/mol*K) = 5.96
G298 (kcal/mol) = 4.76

! Template reaction: H_Abstraction ! Flux pairs: 2-BTP(1), S(130); H(8), H2(10); ! Matched reaction 3207 H + C3H2BrF3 <=> H2 + C3HBrF3 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N- ! Sp-4R!H#1R_N-4R!H->O_3BrClHINOS->H_N-4CNS->N_N-1R-inRing_Ext-4CS-R_5R!H->C_Ext-4CS-R_N-6R!H->F] ! family: H_Abstraction H(8)+2-BTP(1)=H2(10)+S(130) 8.000000e+14 0.000 14.340

3287.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.8	+6.8	+6.8

Arrhenius(A=(6e+06,'m^3/(mol*s)'), n=-4.79388e-09, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_N-4BrHO->O_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_N-4BrHO->O_Ext-2R!H-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -62.12
S298 (cal/mol*K) = -9.55
G298 (kcal/mol) = -59.27

! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); H(8), H2(10); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_N-4BrHO->O_Ext-2R!H-R ! Multiplied by reaction path degeneracy 3.0 H(8)+S(140)=H2(10)+2-BTP(1) 6.000000e+12 -0.000 0.000

2188.

⇔

PDepNetwork #33

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.3	+5.5	+4.7	+4.2
log₁₀(k(10 bar)/[mole,m,s])	+6.4	+6.0	+5.5	+5.0

Chebyshev(coeffs=[[11.5922,0.825878,-0.139547,0.00826232],[-1.09757,0.774695,0.0110269,-0.0261747],[-0.515598,0.229014,0.0541332,-0.00270157],[-0.195991,0.0353896,0.0217716,0.00551712],[-0.0495855,-0.0123189,0.00236908,0.00269779],[0.00294599,-0.0134596,-0.00270097,0.000126938]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -40.67
S298 (cal/mol*K) = -36.49
G298 (kcal/mol) = -29.80

! PDep reaction: PDepNetwork #33 ! Flux pairs: O2(4), CF3O2(404); CF3(45), CF3O2(404); O2(4)+CF3(45)(+M)=CF3O2(404)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.159e+01 8.259e-01 -1.395e-01 8.262e-03 / CHEB/ -1.098e+00 7.747e-01 1.103e-02 -2.617e-02 / CHEB/ -5.156e-01 2.290e-01 5.413e-02 -2.702e-03 / CHEB/ -1.960e-01 3.539e-02 2.177e-02 5.517e-03 / CHEB/ -4.959e-02 -1.232e-02 2.369e-03 2.698e-03 / CHEB/ 2.946e-03 -1.346e-02 -2.701e-03 1.269e-04 /

3290.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.4	+7.1	+7.0

Arrhenius(A=(8.95305e+10,'m^3/(mol*s)'), n=-1.20015, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06441072249882406, var=0.5712339948626487, Tref=1000.0, N=21, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s',), comment="""Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s""")

H298 (kcal/mol) = -81.61
S298 (cal/mol*K) = 0.49
G298 (kcal/mol) = -81.75

! Template reaction: Disproportionation-Y ! Flux pairs: S(389), C2H2(23); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s H(8)+S(389)=HBR(92)+C2H2(23) 8.953050e+16 -1.200 0.000

3292.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 171 C3H2F3 + H <=> C3HF3 + H2 in Disproportionation/training This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl_N-4BrHO->O_2R!H->C] family: Disproportionation""")

H298 (kcal/mol) = -62.69
S298 (cal/mol*K) = -1.78
G298 (kcal/mol) = -62.16

! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); H(8), H2(10); ! Matched reaction 171 C3H2F3 + H <=> C3HF3 + H2 in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N- ! Sp-2R!H-1CN_N-5R!H->Cl_N-4BrHO->O_2R!H->C] ! family: Disproportionation H(8)+S(127)=H2(10)+CF3CCH(84) 2.000000e+13 0.000 0.000

3294.

⇔

PDepNetwork #164

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-24.8	-7.6	-1.9	+0.9
log₁₀(k(10 bar)/[mole,m,s])	-24.1	-6.8	-1.1	+1.8

Chebyshev(coeffs=[[-22.7263,1.66822,-0.113303,-0.00780024],[25.3478,0.127356,0.0591277,0.00068561],[-0.0914365,0.0242865,0.00312924,-0.00396643],[-0.0290024,-0.0071052,-0.000954648,0.00179825],[-0.0242858,0.00707756,0.000760382,-0.000659111],[-0.0153428,0.00761038,0.000608214,-0.00101197]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 81.04
S298 (cal/mol*K) = 19.25
G298 (kcal/mol) = 75.30

! PDep reaction: PDepNetwork #164 ! Flux pairs: CH(7), H(8); CH(7), C(6); CH(7)(+M)=H(8)+C(6)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.273e+01 1.668e+00 -1.133e-01 -7.800e-03 / CHEB/ 2.535e+01 1.274e-01 5.913e-02 6.856e-04 / CHEB/ -9.144e-02 2.429e-02 3.129e-03 -3.966e-03 / CHEB/ -2.900e-02 -7.105e-03 -9.546e-04 1.798e-03 / CHEB/ -2.429e-02 7.078e-03 7.604e-04 -6.591e-04 / CHEB/ -1.534e-02 7.610e-03 6.082e-04 -1.012e-03 /

3367.

⇔

PDepNetwork #39

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-19.8	-5.9	-1.0	+1.6
log₁₀(k(10 bar)/[mole,m,s])	-20.0	-6.0	-1.0	+1.6

Chebyshev(coeffs=[[-11.7911,-0.392269,-0.173957,-0.0310367],[20.4356,0.475186,0.189993,0.0159542],[0.433752,-0.0417794,0.00977923,0.0239118],[0.100618,-0.0562001,-0.0293433,-0.00566083],[0.0474159,-0.00065257,-0.00623876,-0.00696317],[0.0249044,0.0134952,0.00659708,0.000799034]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #39 ! Flux pairs: 2-BTP(1), S(164); CF3(45), CF3(45); CF3(45)+2-BTP(1)(+M)=CF3(45)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.179e+01 -3.923e-01 -1.740e-01 -3.104e-02 / CHEB/ 2.044e+01 4.752e-01 1.900e-01 1.595e-02 / CHEB/ 4.338e-01 -4.178e-02 9.779e-03 2.391e-02 / CHEB/ 1.006e-01 -5.620e-02 -2.934e-02 -5.661e-03 / CHEB/ 4.742e-02 -6.526e-04 -6.239e-03 -6.963e-03 / CHEB/ 2.490e-02 1.350e-02 6.597e-03 7.990e-04 /

3393.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+4.9	+5.0	+5.1

Arrhenius(A=(2.63e+11,'cm^3/(mol*s)'), n=0, Ea=(2560,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3188 CF3-2 + BrH <=> CHF3-2 + Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_1BrCClHINOPSSi->Br_Ext-3C-R_N-5R!H->Cl_N-5BrF->Br_N-6R!H->C] family: H_Abstraction""")

H298 (kcal/mol) = -18.41
S298 (cal/mol*K) = -6.87
G298 (kcal/mol) = -16.37

! Template reaction: H_Abstraction ! Flux pairs: HBR(92), BR(90); CF3(45), CHF3(42); ! Matched reaction 3188 CF3-2 + BrH <=> CHF3-2 + Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_1BrCClHINOPSSi->Br_Ext-3C-R_N-5R!H->Cl_N-5BrF->Br_N-6R!H->C] ! family: H_Abstraction HBR(92)+CF3(45)=BR(90)+CHF3(42) 2.630000e+11 0.000 2.560

3504.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.4	+7.4

Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(3.07781,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")

H298 (kcal/mol) = -55.19
S298 (cal/mol*K) = -0.69
G298 (kcal/mol) = -54.98

! Template reaction: Disproportionation-Y ! Flux pairs: S(479), CH2CO(28); CH3(19), CBr(461); ! Estimated from node Root_N-4R->F CH3(19)+S(479)=CBr(461)+CH2CO(28) 1.916180e+15 -0.546 0.736

3524.

⇔

PDepNetwork #182

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-44.3	-18.3	-9.6	-5.2
log₁₀(k(10 bar)/[mole,m,s])	-44.3	-18.3	-9.6	-5.2

Chebyshev(coeffs=[[-34.7977,-0.00015079,-0.000104953,-5.82682e-05],[38.0932,2.70325e-05,1.88155e-05,1.04464e-05],[0.0798436,-4.17574e-05,-2.90612e-05,-1.61319e-05],[0.00298816,-2.78598e-05,-1.93894e-05,-1.07633e-05],[-0.0103193,-9.26301e-06,-6.44623e-06,-3.57792e-06],[-0.0092484,-6.072e-07,-4.21877e-07,-2.33537e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 117.41
S298 (cal/mol*K) = 3.39
G298 (kcal/mol) = 116.40

! PDep reaction: PDepNetwork #182 ! Flux pairs: CH2CO(28), S(129); BR(90), O(9); BR(90)+CH2CO(28)(+M)=O(9)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.480e+01 -1.508e-04 -1.050e-04 -5.827e-05 / CHEB/ 3.809e+01 2.703e-05 1.882e-05 1.045e-05 / CHEB/ 7.984e-02 -4.176e-05 -2.906e-05 -1.613e-05 / CHEB/ 2.988e-03 -2.786e-05 -1.939e-05 -1.076e-05 / CHEB/ -1.032e-02 -9.263e-06 -6.446e-06 -3.578e-06 / CHEB/ -9.248e-03 -6.072e-07 -4.219e-07 -2.335e-07 /

410.

⇔

PDepNetwork #3

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-11.6	-2.8	+0.1	+1.3
log₁₀(k(10 bar)/[mole,m,s])	-11.6	-2.8	+0.1	+1.3

Chebyshev(coeffs=[[-4.42765,-0.000505596,-0.000351848,-0.000195289],[12.7228,0.000109444,7.6152e-05,4.22574e-05],[-0.0772247,3.02937e-05,2.10825e-05,1.17023e-05],[-0.0775992,6.88544e-05,4.79086e-05,2.6584e-05],[-0.0568474,4.64516e-05,3.23224e-05,1.79368e-05],[-0.0314208,2.10918e-05,1.46776e-05,8.14634e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 36.17
S298 (cal/mol*K) = -4.70
G298 (kcal/mol) = 37.57

! PDep reaction: PDepNetwork #3 ! Flux pairs: 2-BTP(1), S(162); O2(4), BR(90); O2(4)+2-BTP(1)(+M)=BR(90)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.428e+00 -5.056e-04 -3.518e-04 -1.953e-04 / CHEB/ 1.272e+01 1.094e-04 7.615e-05 4.226e-05 / CHEB/ -7.722e-02 3.029e-05 2.108e-05 1.170e-05 / CHEB/ -7.760e-02 6.885e-05 4.791e-05 2.658e-05 / CHEB/ -5.685e-02 4.645e-05 3.232e-05 1.794e-05 / CHEB/ -3.142e-02 2.109e-05 1.468e-05 8.146e-06 /

569.

⇔

PDepNetwork #11

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-3.5	+0.7	+2.1	+2.8
log₁₀(k(10 bar)/[mole,m,s])	-3.5	+0.7	+2.1	+2.8

Chebyshev(coeffs=[[3.18647,-0.000504363,-0.000350989,-0.000194812],[5.92318,0.000117253,8.15868e-05,4.5274e-05],[0.0954328,4.3075e-05,2.99761e-05,1.66378e-05],[-0.0235885,7.90894e-05,5.50304e-05,3.05361e-05],[-0.0370093,4.99431e-05,3.47521e-05,1.92854e-05],[-0.0211427,1.9108e-05,1.32976e-05,7.3809e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 13.63
S298 (cal/mol*K) = -4.70
G298 (kcal/mol) = 15.03

! PDep reaction: PDepNetwork #11 ! Flux pairs: 2-BTP(1), S(162); O2(157), BR(90); O2(157)+2-BTP(1)(+M)=BR(90)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.186e+00 -5.044e-04 -3.510e-04 -1.948e-04 / CHEB/ 5.923e+00 1.173e-04 8.159e-05 4.527e-05 / CHEB/ 9.543e-02 4.307e-05 2.998e-05 1.664e-05 / CHEB/ -2.359e-02 7.909e-05 5.503e-05 3.054e-05 / CHEB/ -3.701e-02 4.994e-05 3.475e-05 1.929e-05 / CHEB/ -2.114e-02 1.911e-05 1.330e-05 7.381e-06 /

1583.

⇔

PDepNetwork #36

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.2	+5.3	+5.2	+5.1
log₁₀(k(10 bar)/[mole,m,s])	+5.2	+5.3	+5.2	+5.1

Chebyshev(coeffs=[[11.0956,-0.000622195,-0.00043296,-0.000240281],[0.122677,0.000247052,0.000171885,9.53657e-05],[-0.153442,0.000113392,7.89018e-05,4.37859e-05],[-0.0989001,7.98939e-05,5.55909e-05,3.08479e-05],[-0.0460237,2.13003e-05,1.48249e-05,8.23009e-06],[-0.0126277,-5.43014e-06,-3.77515e-06,-2.09193e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -19.97
S298 (cal/mol*K) = -16.90
G298 (kcal/mol) = -14.93

! PDep reaction: PDepNetwork #36 ! Flux pairs: S(164), S(162); O2(4), BR(90); O2(4)+S(164)(+M)=BR(90)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.110e+01 -6.222e-04 -4.330e-04 -2.403e-04 / CHEB/ 1.227e-01 2.471e-04 1.719e-04 9.537e-05 / CHEB/ -1.534e-01 1.134e-04 7.890e-05 4.379e-05 / CHEB/ -9.890e-02 7.989e-05 5.559e-05 3.085e-05 / CHEB/ -4.602e-02 2.130e-05 1.482e-05 8.230e-06 / CHEB/ -1.263e-02 -5.430e-06 -3.775e-06 -2.092e-06 /

1621.

⇔

PDepNetwork #62

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-18.0	-8.7	-5.0	-2.8
log₁₀(k(10 bar)/[mole,m,s])	-18.0	-8.7	-5.0	-2.8

Chebyshev(coeffs=[[-10.1173,-8.11229e-05,-5.64633e-05,-3.13477e-05],[13.5327,2.1854e-05,1.52119e-05,8.44643e-06],[0.819861,-9.42032e-06,-6.55651e-06,-3.63987e-06],[0.277958,-2.03762e-05,-1.41817e-05,-7.87295e-06],[0.0989627,-3.89044e-06,-2.70782e-06,-1.50334e-06],[0.037148,4.76853e-06,3.31862e-06,1.84211e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -2.07
S298 (cal/mol*K) = -4.77
G298 (kcal/mol) = -0.65

! PDep reaction: PDepNetwork #62 ! Flux pairs: 2-BTP(1), S(162); HO2(13), HBR(92); HO2(13)+2-BTP(1)(+M)=HBR(92)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.012e+01 -8.112e-05 -5.646e-05 -3.135e-05 / CHEB/ 1.353e+01 2.185e-05 1.521e-05 8.446e-06 / CHEB/ 8.199e-01 -9.420e-06 -6.557e-06 -3.640e-06 / CHEB/ 2.780e-01 -2.038e-05 -1.418e-05 -7.873e-06 / CHEB/ 9.896e-02 -3.890e-06 -2.708e-06 -1.503e-06 / CHEB/ 3.715e-02 4.769e-06 3.319e-06 1.842e-06 /

2401.

⇔

PDepNetwork #111

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.3	+5.9	+5.1	+4.3
log₁₀(k(10 bar)/[mole,m,s])	+6.6	+6.3	+5.8	+5.1

Chebyshev(coeffs=[[11.7629,0.986574,-0.14,0.0188514],[-1.12139,0.565241,0.0365282,-0.0297675],[-0.524691,0.210554,0.011483,-0.00511406],[-0.309897,0.0997629,0.0229331,-0.000257906],[-0.176524,0.0424891,0.0206352,0.00157905],[-0.0676152,0.000834829,0.0046951,0.00225073]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -42.51
S298 (cal/mol*K) = -39.11
G298 (kcal/mol) = -30.85

! PDep reaction: PDepNetwork #111 ! Flux pairs: O2(4), S(162); S(127), S(162); O2(4)+S(127)(+M)=S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.176e+01 9.866e-01 -1.400e-01 1.885e-02 / CHEB/ -1.121e+00 5.652e-01 3.653e-02 -2.977e-02 / CHEB/ -5.247e-01 2.106e-01 1.148e-02 -5.114e-03 / CHEB/ -3.099e-01 9.976e-02 2.293e-02 -2.579e-04 / CHEB/ -1.765e-01 4.249e-02 2.064e-02 1.579e-03 / CHEB/ -6.762e-02 8.348e-04 4.695e-03 2.251e-03 /

2753.

⇔

PDepNetwork #126

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-9.4	-3.0	-0.6	+0.7
log₁₀(k(10 bar)/[mole,m,s])	-9.4	-3.0	-0.6	+0.7

Chebyshev(coeffs=[[-2.29386,-0.00274449,-0.0019048,-0.00105257],[9.33468,0.00375666,0.00260573,0.00143845],[0.286577,-0.00138176,-0.000956732,-0.00052659],[0.101918,4.7255e-05,3.12248e-05,1.58141e-05],[0.0371858,0.000103469,7.22014e-05,4.02533e-05],[0.0145618,3.56285e-05,2.48513e-05,1.38459e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -9.14
S298 (cal/mol*K) = -12.41
G298 (kcal/mol) = -5.44

! PDep reaction: PDepNetwork #126 ! Flux pairs: S(140), S(162); O2(4), HBR(92); O2(4)+S(140)(+M)=HBR(92)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.294e+00 -2.744e-03 -1.905e-03 -1.053e-03 / CHEB/ 9.335e+00 3.757e-03 2.606e-03 1.438e-03 / CHEB/ 2.866e-01 -1.382e-03 -9.567e-04 -5.266e-04 / CHEB/ 1.019e-01 4.725e-05 3.122e-05 1.581e-05 / CHEB/ 3.719e-02 1.035e-04 7.220e-05 4.025e-05 / CHEB/ 1.456e-02 3.563e-05 2.485e-05 1.385e-05 /

3787.

⇔

PDepNetwork #221

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+0.0	+7.3	+9.0	+9.3
log₁₀(k(10 bar)/[mole,m,s])	+0.2	+7.8	+9.7	+10.2

Chebyshev(coeffs=[[0.5007,0.764637,-0.0486935,0.000969009],[10.1135,0.815777,-0.0414974,-0.00804728],[-0.673615,0.27483,0.0124322,-0.00594582],[-0.366141,0.0924927,0.0280341,-0.000767591],[-0.189179,0.0289003,0.020941,0.00160045],[-0.0667237,-0.0104511,0.00495768,0.00265511]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 35.65
S298 (cal/mol*K) = 34.54
G298 (kcal/mol) = 25.35

! PDep reaction: PDepNetwork #221 ! Flux pairs: S(162), O(9); S(162), S(830); S(162)(+M)=O(9)+S(830)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.007e-01 7.646e-01 -4.869e-02 9.690e-04 / CHEB/ 1.011e+01 8.158e-01 -4.150e-02 -8.047e-03 / CHEB/ -6.736e-01 2.748e-01 1.243e-02 -5.946e-03 / CHEB/ -3.661e-01 9.249e-02 2.803e-02 -7.676e-04 / CHEB/ -1.892e-01 2.890e-02 2.094e-02 1.600e-03 / CHEB/ -6.672e-02 -1.045e-02 4.958e-03 2.655e-03 /

2406.

⇔

PDepNetwork #111

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.5	+5.5	+4.5	+3.8
log₁₀(k(10 bar)/[mole,m,s])	+6.4	+5.8	+5.1	+4.5

Chebyshev(coeffs=[[11.3304,0.599899,-0.364539,-0.0449764],[-1.18892,0.816031,0.136705,-0.0227516],[-0.725716,0.313708,0.0662962,0.00291016],[-0.247719,0.0977535,0.0357537,0.0074066],[-0.0474709,0.00720509,0.0147129,0.00641265],[-0.0204957,-0.0102616,0.00190654,0.00254463]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -35.48
S298 (cal/mol*K) = -39.15
G298 (kcal/mol) = -23.81

! PDep reaction: PDepNetwork #111 ! Flux pairs: O2(4), S(832); S(127), S(832); O2(4)+S(127)(+M)=S(832)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.133e+01 5.999e-01 -3.645e-01 -4.498e-02 / CHEB/ -1.189e+00 8.160e-01 1.367e-01 -2.275e-02 / CHEB/ -7.257e-01 3.137e-01 6.630e-02 2.910e-03 / CHEB/ -2.477e-01 9.775e-02 3.575e-02 7.407e-03 / CHEB/ -4.747e-02 7.205e-03 1.471e-02 6.413e-03 / CHEB/ -2.050e-02 -1.026e-02 1.907e-03 2.545e-03 /

3834.

⇔

PDepNetwork #223

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+9.4	+9.7	+9.2	+8.5
log₁₀(k(10 bar)/[mole,m,s])	+9.8	+10.4	+10.2	+9.7

Chebyshev(coeffs=[[8.72119,1.38229,-0.256942,-0.020227],[0.191847,0.845509,0.0914907,-0.0526786],[-0.562541,0.336202,0.0660877,0.00384191],[-0.314622,0.146594,0.0199811,0.0111596],[-0.172972,0.0616809,0.00255342,0.00603616],[-0.10591,0.0373418,0.00174651,-0.000715168]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -7.03
S298 (cal/mol*K) = 0.03
G298 (kcal/mol) = -7.04

! PDep reaction: PDepNetwork #223 ! Flux pairs: S(832), S(162); S(832)(+M)=S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.721e+00 1.382e+00 -2.569e-01 -2.023e-02 / CHEB/ 1.918e-01 8.455e-01 9.149e-02 -5.268e-02 / CHEB/ -5.625e-01 3.362e-01 6.609e-02 3.842e-03 / CHEB/ -3.146e-01 1.466e-01 1.998e-02 1.116e-02 / CHEB/ -1.730e-01 6.168e-02 2.553e-03 6.036e-03 / CHEB/ -1.059e-01 3.734e-02 1.747e-03 -7.152e-04 /

3865.

⇔

PDepNetwork #223

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.2	+8.3	+9.2	+9.4
log₁₀(k(10 bar)/[mole,m,s])	+3.0	+8.6	+9.9	+10.2

Chebyshev(coeffs=[[2.80496,0.373404,-0.279244,-0.0595663],[7.77156,1.0861,0.0631824,-0.00281415],[-0.894611,0.366963,0.0696203,0.00218035],[-0.30157,0.0797185,0.0410486,0.00734246],[-0.0548636,-0.0111194,0.0149305,0.00656138],[-0.0152763,-0.0227854,0.00196115,0.00287868]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 28.62
S298 (cal/mol*K) = 34.58
G298 (kcal/mol) = 18.31

! PDep reaction: PDepNetwork #223 ! Flux pairs: S(832), O(9); S(832), S(830); S(832)(+M)=O(9)+S(830)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.805e+00 3.734e-01 -2.792e-01 -5.957e-02 / CHEB/ 7.772e+00 1.086e+00 6.318e-02 -2.814e-03 / CHEB/ -8.946e-01 3.670e-01 6.962e-02 2.180e-03 / CHEB/ -3.016e-01 7.972e-02 4.105e-02 7.342e-03 / CHEB/ -5.486e-02 -1.112e-02 1.493e-02 6.561e-03 / CHEB/ -1.528e-02 -2.279e-02 1.961e-03 2.879e-03 /

4080.

⇔

PDepNetwork #69

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-17.8	-4.5	+0.0	+2.3
log₁₀(k(10 bar)/[mole,m,s])	-17.8	-4.5	+0.0	+2.3

Chebyshev(coeffs=[[-9.86385,-0.0258666,-0.017605,-0.00941165],[19.3596,0.0243505,0.0164689,0.00870777],[0.213591,0.00122743,0.00088985,0.000526027],[-0.0145779,-0.00111032,-0.00072356,-0.000356991],[0.00897861,-0.000118393,-8.75954e-05,-5.32333e-05],[0.0173305,-0.00106633,-0.000724206,-0.000385759]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #69 ! Flux pairs: 2-BTP(1), S(164); O(9), O(9); O(9)+2-BTP(1)(+M)=O(9)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.864e+00 -2.587e-02 -1.760e-02 -9.412e-03 / CHEB/ 1.936e+01 2.435e-02 1.647e-02 8.708e-03 / CHEB/ 2.136e-01 1.227e-03 8.898e-04 5.260e-04 / CHEB/ -1.458e-02 -1.110e-03 -7.236e-04 -3.570e-04 / CHEB/ 8.979e-03 -1.184e-04 -8.760e-05 -5.323e-05 / CHEB/ 1.733e-02 -1.066e-03 -7.242e-04 -3.858e-04 /

33684.

⇔

PDepNetwork #1760

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-3.0	+1.8	+3.5	+4.3
log₁₀(k(10 bar)/[mole,m,s])	-3.0	+1.8	+3.5	+4.3

Chebyshev(coeffs=[[3.72425,-0.0186039,-0.0127935,-0.00696119],[6.94737,0.0169397,0.0115963,0.00626127],[0.113126,0.000979994,0.000717392,0.000430351],[-0.00709735,0.000141716,0.00010057,5.76294e-05],[-0.00913752,-0.000180644,-0.000124262,-6.76443e-05],[0.00294774,-0.000209131,-0.000144912,-7.98608e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -32.96
S298 (cal/mol*K) = 6.12
G298 (kcal/mol) = -34.78

! PDep reaction: PDepNetwork #1760 ! Flux pairs: S(161), 2-BTP(1); O(9), O2(4); O(9)+S(161)(+M)=O2(4)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.724e+00 -1.860e-02 -1.279e-02 -6.961e-03 / CHEB/ 6.947e+00 1.694e-02 1.160e-02 6.261e-03 / CHEB/ 1.131e-01 9.800e-04 7.174e-04 4.304e-04 / CHEB/ -7.097e-03 1.417e-04 1.006e-04 5.763e-05 / CHEB/ -9.138e-03 -1.806e-04 -1.243e-04 -6.764e-05 / CHEB/ 2.948e-03 -2.091e-04 -1.449e-04 -7.986e-05 /

33682.

⇔

PDepNetwork #1760

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-2.5	+2.0	+3.5	+4.2
log₁₀(k(10 bar)/[mole,m,s])	-2.5	+2.0	+3.5	+4.2

Chebyshev(coeffs=[[4.1036,-0.0187479,-0.0128922,-0.00701461],[6.57096,0.0169022,0.0115694,0.00624556],[-0.0054481,0.00102706,0.000749646,0.000447799],[-0.0340379,0.000196187,0.000138304,7.84139e-05],[-0.0170562,-0.000143642,-9.85492e-05,-5.34075e-05],[-0.00131979,-0.000195003,-0.000135046,-7.43533e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -10.42
S298 (cal/mol*K) = 6.12
G298 (kcal/mol) = -12.24

! PDep reaction: PDepNetwork #1760 ! Flux pairs: S(161), 2-BTP(1); O(9), O2(157); O(9)+S(161)(+M)=O2(157)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.104e+00 -1.875e-02 -1.289e-02 -7.015e-03 / CHEB/ 6.571e+00 1.690e-02 1.157e-02 6.246e-03 / CHEB/ -5.448e-03 1.027e-03 7.496e-04 4.478e-04 / CHEB/ -3.404e-02 1.962e-04 1.383e-04 7.841e-05 / CHEB/ -1.706e-02 -1.436e-04 -9.855e-05 -5.341e-05 / CHEB/ -1.320e-03 -1.950e-04 -1.350e-04 -7.435e-05 /

1125.

⇔

PDepNetwork #37

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+0.9	+2.5	+3.2	+3.6
log₁₀(k(10 bar)/[mole,m,s])	+0.9	+2.5	+3.2	+3.6

Chebyshev(coeffs=[[7.36266,-0.0170634,-0.0117426,-0.00639715],[2.15345,0.0162191,0.011117,0.00601534],[0.297497,0.000577818,0.000436799,0.000273988],[0.0161786,-0.000190789,-0.000130136,-6.97963e-05],[-0.000363936,-0.000313129,-0.000216688,-0.000119154],[0.00691541,-0.000184193,-0.000128113,-7.10439e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -23.18
S298 (cal/mol*K) = -18.32
G298 (kcal/mol) = -17.72

! PDep reaction: PDepNetwork #37 ! Flux pairs: S(164), S(161); O2(4), O(9); O2(4)+S(164)(+M)=O(9)+S(161)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.363e+00 -1.706e-02 -1.174e-02 -6.397e-03 / CHEB/ 2.153e+00 1.622e-02 1.112e-02 6.015e-03 / CHEB/ 2.975e-01 5.778e-04 4.368e-04 2.740e-04 / CHEB/ 1.618e-02 -1.908e-04 -1.301e-04 -6.980e-05 / CHEB/ -3.639e-04 -3.131e-04 -2.167e-04 -1.192e-04 / CHEB/ 6.915e-03 -1.842e-04 -1.281e-04 -7.104e-05 / DUPLICATE

1582.

⇔

PDepNetwork #36

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+0.9	+2.5	+3.2	+3.6
log₁₀(k(10 bar)/[mole,m,s])	+0.9	+2.5	+3.2	+3.6

Chebyshev(coeffs=[[7.36398,-0.0170575,-0.0117385,-0.00639491],[2.15653,0.0162247,0.011121,0.00601758],[0.299738,0.000585212,0.00044191,0.000276793],[0.0181606,-0.000188317,-0.000128398,-6.88148e-05],[0.000985216,-0.000311415,-0.000215502,-0.000118501],[0.00782765,-0.000183744,-0.000127798,-7.08671e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -23.18
S298 (cal/mol*K) = -18.32
G298 (kcal/mol) = -17.72

! PDep reaction: PDepNetwork #36 ! Flux pairs: S(164), S(161); O2(4), O(9); O2(4)+S(164)(+M)=O(9)+S(161)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.364e+00 -1.706e-02 -1.174e-02 -6.395e-03 / CHEB/ 2.157e+00 1.622e-02 1.112e-02 6.018e-03 / CHEB/ 2.997e-01 5.852e-04 4.419e-04 2.768e-04 / CHEB/ 1.816e-02 -1.883e-04 -1.284e-04 -6.881e-05 / CHEB/ 9.852e-04 -3.114e-04 -2.155e-04 -1.185e-04 / CHEB/ 7.828e-03 -1.837e-04 -1.278e-04 -7.087e-05 / DUPLICATE

4082.

⇔

PDepNetwork #69

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.0	+5.8	+5.2	+4.7
log₁₀(k(10 bar)/[mole,m,s])	+6.1	+6.4	+6.0	+5.6

Chebyshev(coeffs=[[11.3754,0.873418,-0.175251,0.0255926],[-0.297832,0.858687,0.0248623,-0.0506419],[-0.49965,0.28228,0.0874512,-0.0123628],[-0.22182,0.0204851,0.0445233,0.0127321],[-0.0394254,-0.0594002,0.00617449,0.0120232],[0.0278906,-0.0436521,-0.0122114,0.00376811]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -86.18
S298 (cal/mol*K) = -34.08
G298 (kcal/mol) = -76.02

! PDep reaction: PDepNetwork #69 ! Flux pairs: O(9), S(161); 2-BTP(1), S(161); O(9)+2-BTP(1)(+M)=S(161)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.138e+01 8.734e-01 -1.753e-01 2.559e-02 / CHEB/ -2.978e-01 8.587e-01 2.486e-02 -5.064e-02 / CHEB/ -4.996e-01 2.823e-01 8.745e-02 -1.236e-02 / CHEB/ -2.218e-01 2.049e-02 4.452e-02 1.273e-02 / CHEB/ -3.943e-02 -5.940e-02 6.174e-03 1.202e-02 / CHEB/ 2.789e-02 -4.365e-02 -1.221e-02 3.768e-03 /

471.

⇔

PDepNetwork #4

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-32.2	-12.0	-5.1	-1.6
log₁₀(k(10 bar)/[mole,m,s])	-32.2	-12.0	-5.1	-1.6

Chebyshev(coeffs=[[-23.3558,-0.00852277,-0.00589774,-0.00324303],[29.6077,0.0084286,0.00582045,0.0031894],[0.198192,-0.000259411,-0.000168824,-8.30265e-05],[0.0823133,-0.000263151,-0.000182723,-0.000101042],[0.0407137,-0.000104874,-7.3139e-05,-4.07375e-05],[0.0212875,-2.6578e-05,-1.86073e-05,-1.04297e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 90.63
S298 (cal/mol*K) = 4.18
G298 (kcal/mol) = 89.38

! PDep reaction: PDepNetwork #4 ! Flux pairs: 2-BTP(1), S(200); O2(4), O(9); O2(4)+2-BTP(1)(+M)=O(9)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.336e+01 -8.523e-03 -5.898e-03 -3.243e-03 / CHEB/ 2.961e+01 8.429e-03 5.820e-03 3.189e-03 / CHEB/ 1.982e-01 -2.594e-04 -1.688e-04 -8.303e-05 / CHEB/ 8.231e-02 -2.632e-04 -1.827e-04 -1.010e-04 / CHEB/ 4.071e-02 -1.049e-04 -7.314e-05 -4.074e-05 / CHEB/ 2.129e-02 -2.658e-05 -1.861e-05 -1.043e-05 /

595.

⇔

PDepNetwork #10

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-22.2	-7.1	-1.9	+0.7
log₁₀(k(10 bar)/[mole,m,s])	-22.2	-7.1	-1.9	+0.7

Chebyshev(coeffs=[[-14.0801,-0.00856259,-0.00592523,-0.00325808],[22.1999,0.00843844,0.0058271,0.0031929],[0.117883,-0.000240608,-0.000155788,-7.58359e-05],[0.0556516,-0.000256209,-0.000177878,-9.83406e-05],[0.0310259,-0.000105007,-7.32179e-05,-4.07688e-05],[0.0173173,-2.81293e-05,-1.96827e-05,-1.10228e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 68.08
S298 (cal/mol*K) = 4.18
G298 (kcal/mol) = 66.84

! PDep reaction: PDepNetwork #10 ! Flux pairs: 2-BTP(1), S(200); O2(157), O(9); O2(157)+2-BTP(1)(+M)=O(9)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.408e+01 -8.563e-03 -5.925e-03 -3.258e-03 / CHEB/ 2.220e+01 8.438e-03 5.827e-03 3.193e-03 / CHEB/ 1.179e-01 -2.406e-04 -1.558e-04 -7.584e-05 / CHEB/ 5.565e-02 -2.562e-04 -1.779e-04 -9.834e-05 / CHEB/ 3.103e-02 -1.050e-04 -7.322e-05 -4.077e-05 / CHEB/ 1.732e-02 -2.813e-05 -1.968e-05 -1.102e-05 /

1122.

⇔

PDepNetwork #37

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-10.0	-1.9	+1.0	+2.5
log₁₀(k(10 bar)/[mole,m,s])	-10.0	-1.9	+1.0	+2.5

Chebyshev(coeffs=[[-2.74405,-0.00830356,-0.00574658,-0.0031604],[11.8443,0.00831457,0.00574251,0.00314743],[0.269872,-0.000369725,-0.000245395,-0.000125345],[0.094738,-0.00028322,-0.000196837,-0.000109011],[0.0328364,-9.13357e-05,-6.37994e-05,-3.56286e-05],[0.0128519,-1.48091e-05,-1.0426e-05,-5.8968e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 34.48
S298 (cal/mol*K) = -8.02
G298 (kcal/mol) = 36.87

! PDep reaction: PDepNetwork #37 ! Flux pairs: S(164), S(200); O2(4), O(9); O2(4)+S(164)(+M)=O(9)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.744e+00 -8.304e-03 -5.747e-03 -3.160e-03 / CHEB/ 1.184e+01 8.315e-03 5.743e-03 3.147e-03 / CHEB/ 2.699e-01 -3.697e-04 -2.454e-04 -1.253e-04 / CHEB/ 9.474e-02 -2.832e-04 -1.968e-04 -1.090e-04 / CHEB/ 3.284e-02 -9.134e-05 -6.380e-05 -3.563e-05 / CHEB/ 1.285e-02 -1.481e-05 -1.043e-05 -5.897e-06 /

4079.

⇔

PDepNetwork #69

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.5	+3.7	+3.9	+3.9
log₁₀(k(10 bar)/[mole,m,s])	+2.6	+4.4	+4.8	+4.9

Chebyshev(coeffs=[[8.49137,1.0481,-0.137264,0.0397431],[1.48918,0.823206,0.0104146,-0.0763105],[0.0471666,0.24696,0.124945,0.0113801],[-0.124454,-0.041062,0.0269858,0.0198015],[-0.0575068,-0.0774257,-0.0150583,0.00745171],[-0.0159217,-0.0332294,-0.0170234,-0.00119732]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -28.51
S298 (cal/mol*K) = -23.77
G298 (kcal/mol) = -21.43

! PDep reaction: PDepNetwork #69 ! Flux pairs: O(9), S(200); 2-BTP(1), S(200); O(9)+2-BTP(1)(+M)=S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.491e+00 1.048e+00 -1.373e-01 3.974e-02 / CHEB/ 1.489e+00 8.232e-01 1.041e-02 -7.631e-02 / CHEB/ 4.717e-02 2.470e-01 1.249e-01 1.138e-02 / CHEB/ -1.245e-01 -4.106e-02 2.699e-02 1.980e-02 / CHEB/ -5.751e-02 -7.743e-02 -1.506e-02 7.452e-03 / CHEB/ -1.592e-02 -3.323e-02 -1.702e-02 -1.197e-03 /

4248.

⇔

PDepNetwork #229

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+10.0	+9.6	+8.8	+8.0
log₁₀(k(10 bar)/[mole,m,s])	+11.0	+10.7	+10.2	+9.6

Chebyshev(coeffs=[[9.48018,2.3462,-0.0395514,-0.000756561],[-1.07454,0.612578,-0.0611444,-0.00335063],[-0.641721,0.418354,-0.0220084,-0.00615094],[-0.363321,0.207672,0.0100059,-0.00563334],[-0.178039,0.0579853,0.0194356,-0.0017756],[-0.0562983,-0.0115669,0.0118454,0.00194269]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -57.67
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -54.60

! PDep reaction: PDepNetwork #229 ! Flux pairs: S(200), S(161); S(200)(+M)=S(161)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.480e+00 2.346e+00 -3.955e-02 -7.566e-04 / CHEB/ -1.075e+00 6.126e-01 -6.114e-02 -3.351e-03 / CHEB/ -6.417e-01 4.184e-01 -2.201e-02 -6.151e-03 / CHEB/ -3.633e-01 2.077e-01 1.001e-02 -5.633e-03 / CHEB/ -1.780e-01 5.799e-02 1.944e-02 -1.776e-03 / CHEB/ -5.630e-02 -1.157e-02 1.185e-02 1.943e-03 /

4170.

⇔

PDepNetwork #227

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-25.4	-8.8	-3.3	-0.5
log₁₀(k(10 bar)/[mole,m,s])	-25.4	-8.8	-3.3	-0.5

Chebyshev(coeffs=[[-17.1579,-0.0582183,-0.038112,-0.0190065],[24.296,0.0662633,0.0427623,0.0207448],[0.0565958,-0.00476114,-0.00249389,-0.00065959],[0.0147997,-0.00750248,-0.00484245,-0.00234835],[0.0071301,0.00250324,0.00140144,0.000477796],[0.00103659,-0.000927535,-0.000519521,-0.000179079]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = 10.30
G298 (kcal/mol) = 54.60

! PDep reaction: PDepNetwork #227 ! Flux pairs: S(161), S(200); O2(4), O2(4); O2(4)+S(161)(+M)=O2(4)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.716e+01 -5.822e-02 -3.811e-02 -1.901e-02 / CHEB/ 2.430e+01 6.626e-02 4.276e-02 2.074e-02 / CHEB/ 5.660e-02 -4.761e-03 -2.494e-03 -6.596e-04 / CHEB/ 1.480e-02 -7.502e-03 -4.842e-03 -2.348e-03 / CHEB/ 7.130e-03 2.503e-03 1.401e-03 4.778e-04 / CHEB/ 1.037e-03 -9.275e-04 -5.195e-04 -1.791e-04 /

4232.

⇔

PDepNetwork #225

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-46.8	-16.1	-6.4	-1.5
log₁₀(k(10 bar)/[mole,m,s])	-45.9	-15.2	-5.4	-0.5

Chebyshev(coeffs=[[-43.0916,1.96774,-0.0219424,-0.0117159],[45.0435,0.0263135,0.0177554,0.00934969],[-0.42255,0.00493146,0.00341125,0.00187432],[-0.196856,-0.000827247,-0.00052163,-0.000240521],[-0.0102429,-0.00103843,-0.000710417,-0.000383072],[0.0590117,-0.00156868,-0.00105968,-0.000559147]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 142.32
S298 (cal/mol*K) = 46.28
G298 (kcal/mol) = 128.53

! PDep reaction: PDepNetwork #225 ! Flux pairs: S(161), O(9); S(161), S(164); S(161)(+M)=O(9)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.309e+01 1.968e+00 -2.194e-02 -1.172e-02 / CHEB/ 4.504e+01 2.631e-02 1.776e-02 9.350e-03 / CHEB/ -4.225e-01 4.931e-03 3.411e-03 1.874e-03 / CHEB/ -1.969e-01 -8.272e-04 -5.216e-04 -2.405e-04 / CHEB/ -1.024e-02 -1.038e-03 -7.104e-04 -3.831e-04 / CHEB/ 5.901e-02 -1.569e-03 -1.060e-03 -5.591e-04 /

4245.

⇔

PDepNetwork #229

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-25.4	-6.8	-0.7	+2.2
log₁₀(k(10 bar)/[mole,m,s])	-24.4	-5.8	+0.3	+3.2

Chebyshev(coeffs=[[-22.9831,1.98168,-0.0125526,-0.00678891],[27.142,0.020606,0.0140596,0.00754841],[-0.14857,-0.00195838,-0.00127655,-0.000630124],[-0.0948402,-0.00159933,-0.00110141,-0.000600707],[-0.0556904,0.000471606,0.000306798,0.000150834],[-0.0155022,-0.000564024,-0.000379646,-0.000199045]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 84.65
S298 (cal/mol*K) = 35.97
G298 (kcal/mol) = 73.93

! PDep reaction: PDepNetwork #229 ! Flux pairs: S(200), O(9); S(200), S(164); S(200)(+M)=O(9)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.298e+01 1.982e+00 -1.255e-02 -6.789e-03 / CHEB/ 2.714e+01 2.061e-02 1.406e-02 7.548e-03 / CHEB/ -1.486e-01 -1.958e-03 -1.277e-03 -6.301e-04 / CHEB/ -9.484e-02 -1.599e-03 -1.101e-03 -6.007e-04 / CHEB/ -5.569e-02 4.716e-04 3.068e-04 1.508e-04 / CHEB/ -1.550e-02 -5.640e-04 -3.796e-04 -1.990e-04 /

263.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-13.3	+0.3	+4.5	+6.3
log₁₀(k(10 bar)/[mole,m,s])	-12.3	+1.3	+5.5	+7.3

ThirdBody(arrheniusLow=Arrhenius(A=(2.0484e+32,'cm^3/(mol*s)'), n=-4, Ea=(69050,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 9.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = 55.12
S298 (cal/mol*K) = 37.00
G298 (kcal/mol) = 44.09

! Library reaction: halogens_pdep ! Flux pairs: CHF3(42), HF(38); CHF3(42), CF2(43); CHF3(42)+M=HF(38)+CF2(43)+M 2.048e+32 -4.000 69.050 CH4(3)/2.00/ C2H6(31)/3.00/ HF(38)/2.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ H2O(5)/9.00/ CO(15)/1.50/ H2(10)/2.00/

4292.

⇔

PDepNetwork #69

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.9	+4.7	+4.0	+3.4
log₁₀(k(10 bar)/[mole,m,s])	+4.2	+4.5	+3.9	+3.4

Chebyshev(coeffs=[[10.1992,-0.757708,-0.0510593,0.0637245],[-0.27662,0.671109,-0.0625422,-0.0936835],[-0.67295,0.166034,0.0946556,-0.0039604],[-0.227811,-0.00763446,0.0478866,0.0294205],[-0.0916326,-0.0659855,-0.0130278,0.0124843],[-0.0473765,-0.0336812,-0.0210875,-0.00463328]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -47.31
S298 (cal/mol*K) = 1.89
G298 (kcal/mol) = -47.88

! PDep reaction: PDepNetwork #69 ! Flux pairs: 2-BTP(1), S(830); O(9), BR(90); O(9)+2-BTP(1)(+M)=BR(90)+S(830)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.020e+01 -7.577e-01 -5.106e-02 6.372e-02 / CHEB/ -2.766e-01 6.711e-01 -6.254e-02 -9.368e-02 / CHEB/ -6.730e-01 1.660e-01 9.466e-02 -3.960e-03 / CHEB/ -2.278e-01 -7.634e-03 4.789e-02 2.942e-02 / CHEB/ -9.163e-02 -6.599e-02 -1.303e-02 1.248e-02 / CHEB/ -4.738e-02 -3.368e-02 -2.109e-02 -4.633e-03 /

4293.

⇔

PDepNetwork #69

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.4	+6.1	+6.6	+6.8
log₁₀(k(10 bar)/[mole,m,s])	+3.7	+5.9	+6.5	+6.8

Chebyshev(coeffs=[[10.4726,-0.771819,-0.0510025,0.0644582],[2.46348,0.67674,-0.0641792,-0.0936654],[-0.00393632,0.172031,0.0926262,-0.00568052],[-0.0146206,-0.0040372,0.0500114,0.0289868],[-0.0165676,-0.0657834,-0.0110708,0.0133147],[-0.0188473,-0.0350495,-0.0210465,-0.00395664]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -29.87
S298 (cal/mol*K) = 12.69
G298 (kcal/mol) = -33.65

! PDep reaction: PDepNetwork #69 ! Flux pairs: 2-BTP(1), S(479); O(9), CF3(45); O(9)+2-BTP(1)(+M)=CF3(45)+S(479)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.047e+01 -7.718e-01 -5.100e-02 6.446e-02 / CHEB/ 2.463e+00 6.767e-01 -6.418e-02 -9.367e-02 / CHEB/ -3.936e-03 1.720e-01 9.263e-02 -5.681e-03 / CHEB/ -1.462e-02 -4.037e-03 5.001e-02 2.899e-02 / CHEB/ -1.657e-02 -6.578e-02 -1.107e-02 1.331e-02 / CHEB/ -1.885e-02 -3.505e-02 -2.105e-02 -3.957e-03 /

4334.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+6.1	+6.9	+7.5

Arrhenius(A=(18.3014,'cm^3/(mol*s)'), n=3.7645, Ea=(8.38799,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.36214, dn = +|- 0.0406036, dEa = +|- 0.220963 kJ/molMatched reaction 3749 HO + CHF3 <=> H2O + CF3 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_1CClHO->O_1O-u0_5R!H->F_6R!H->F] family: H_Abstraction""")

H298 (kcal/mol) = -12.94
S298 (cal/mol*K) = 2.34
G298 (kcal/mol) = -13.64

! Template reaction: H_Abstraction ! Flux pairs: OH(2), H2O(5); CHF3(42), CF3(45); ! Fitted to 50 data points; dA = *|/ 1.36214, dn = +|- 0.0406036, dEa = +|- 0.220963 kJ/molMatched reaction 3749 HO + CHF3 <=> H2O + CF3 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_1CClHO->O_1O-u0_5R!H->F_6R!H->F] ! family: H_Abstraction OH(2)+CHF3(42)=H2O(5)+CF3(45) 1.830140e+01 3.764 2.005

4337.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+7.3	+7.6	+7.8

Arrhenius(A=(5.1265e+08,'cm^3/(mol*s)'), n=1.57315, Ea=(2.64349,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.08664, dn = +|- 0.010916, dEa = +|- 0.0594047 kJ/molMatched reaction 3409 O + BrH <=> HO-2 + Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_1BrCClHN->Br_N-3BrClHINOS-u1] family: H_Abstraction""")

H298 (kcal/mol) = -15.40
S298 (cal/mol*K) = -0.19
G298 (kcal/mol) = -15.35

! Template reaction: H_Abstraction ! Flux pairs: HBR(92), BR(90); O(9), OH(2); ! Fitted to 50 data points; dA = *|/ 1.08664, dn = +|- 0.010916, dEa = +|- 0.0594047 kJ/molMatched reaction 3409 O + BrH <=> HO-2 + Br in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_1BrCClHN->Br_N-3BrClHINOS-u1] ! family: H_Abstraction O(9)+HBR(92)=BR(90)+OH(2) 5.126500e+08 1.573 0.632

4346.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.8	+7.1	+7.3

Arrhenius(A=(30.9112,'m^3/(mol*s)'), n=1.75695, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.08632617016562141, var=3.5844341832959157, Tref=1000.0, N=116, data_mean=0.0, correlation='Root_Ext-4R-R',), comment="""Estimated from node Root_Ext-4R-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -56.71
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -55.40

! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); S(127), CF3CCH(84); ! Estimated from node Root_Ext-4R-R ! Multiplied by reaction path degeneracy 2.0 S(164)+S(127)=CF3CCH(84)+S(140) 3.091120e+07 1.757 0.000

4363.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+7.3	+7.6	+7.9

Arrhenius(A=(3.87177e+08,'cm^3/(mol*s)'), n=1.65053, Ea=(5.46579,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.01423, dn = +|- 0.00185649, dEa = +|- 0.010103 kJ/molMatched reaction 3325 H + BrH <=> H2 + Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_N-1BrCClHN->Br_N-1CCCClClClHHHNNN-u2_N-1CClHN->Cl_N-3BrClHINOS->Cl_N-3BrHINOS->I_N-3BrHNOS->O_N-1CHN->C_N-3BrHNS->H_1HN-u0_3BrNS-u1_N-3BrNS->S_N-3BrN->N] family: H_Abstraction""")

H298 (kcal/mol) = -16.80
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -16.25

! Template reaction: H_Abstraction ! Flux pairs: H(8), H2(10); HBR(92), BR(90); ! Fitted to 50 data points; dA = *|/ 1.01423, dn = +|- 0.00185649, dEa = +|- 0.010103 kJ/molMatched reaction 3325 H + BrH <=> H2 + Br in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_N-1BrCClHN->Br_N-1CCCClClClHHHN ! NN-u2_N-1CClHN->Cl_N-3BrClHINOS->Cl_N-3BrHINOS->I_N-3BrHNOS->O_N-1CHN->C_N-3BrHNS->H_1HN-u0_3BrNS-u1_N-3BrNS->S_N-3BrN->N] ! family: H_Abstraction H(8)+HBR(92)=BR(90)+H2(10) 3.871770e+08 1.651 1.306

4446.

⇔

PDepNetwork #241

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-41.9	-17.1	-8.7	-4.6
log₁₀(k(10 bar)/[mole,m,s])	-41.9	-17.1	-8.7	-4.6

Chebyshev(coeffs=[[-31.9268,-0.00130862,-0.00090793,-0.000501422],[35.286,-0.00230967,-0.00160242,-0.000884922],[0.646654,-0.00154478,-0.00107165,-0.000591724],[-0.0484987,-0.000684964,-0.000475116,-0.000262285],[-0.112391,-5.85996e-05,-4.06831e-05,-2.2492e-05],[-0.0668664,0.000214773,0.000148794,8.19759e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 93.54
S298 (cal/mol*K) = -7.03
G298 (kcal/mol) = 95.64

! PDep reaction: PDepNetwork #241 ! Flux pairs: CH2CO(28), S(127); CF3(45), O(9); CF3(45)+CH2CO(28)(+M)=O(9)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.193e+01 -1.309e-03 -9.079e-04 -5.014e-04 / CHEB/ 3.529e+01 -2.310e-03 -1.602e-03 -8.849e-04 / CHEB/ 6.467e-01 -1.545e-03 -1.072e-03 -5.917e-04 / CHEB/ -4.850e-02 -6.850e-04 -4.751e-04 -2.623e-04 / CHEB/ -1.124e-01 -5.860e-05 -4.068e-05 -2.249e-05 / CHEB/ -6.687e-02 2.148e-04 1.488e-04 8.198e-05 /

4459.

⇔

PDepNetwork #244

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-9.6	-1.1	+1.0	+1.7
log₁₀(k(10 bar)/[mole,m,s])	-10.0	-1.5	+0.8	+1.5

Chebyshev(coeffs=[[-3.36391,-0.356792,-0.102238,-0.0140143],[12.6144,-0.0955298,-0.00376481,0.00757977],[-0.945135,0.234908,0.0171299,-0.0154551],[-0.273199,0.0890016,-0.0075542,-0.00233383],[-0.131559,0.014838,0.0177109,0.00094396],[-0.0921678,0.00826679,0.010261,-0.00511476]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 9.48
S298 (cal/mol*K) = -8.16
G298 (kcal/mol) = 11.91

! PDep reaction: PDepNetwork #244 ! Flux pairs: S(125), S(127); CF2(43), BR(90); CF2(43)+S(125)(+M)=BR(90)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.364e+00 -3.568e-01 -1.022e-01 -1.401e-02 / CHEB/ 1.261e+01 -9.553e-02 -3.765e-03 7.580e-03 / CHEB/ -9.451e-01 2.349e-01 1.713e-02 -1.546e-02 / CHEB/ -2.732e-01 8.900e-02 -7.554e-03 -2.334e-03 / CHEB/ -1.316e-01 1.484e-02 1.771e-02 9.440e-04 / CHEB/ -9.217e-02 8.267e-03 1.026e-02 -5.115e-03 /

4460.

⇔

PDepNetwork #244

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-9.7	-0.8	+1.8	+2.8
log₁₀(k(10 bar)/[mole,m,s])	-9.9	-1.0	+1.7	+2.7

Chebyshev(coeffs=[[-3.02664,-0.231095,-0.0758616,-0.0135591],[13.0924,-0.0183581,0.00688796,0.00457893],[-0.544447,0.156197,0.0149602,-0.0110535],[-0.14666,0.0288769,-0.00413454,0.000645749],[-0.111274,-0.00327627,0.0132381,0.00198927],[-0.0958235,0.00563811,0.00509903,-0.00254025]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 33.35
S298 (cal/mol*K) = 2.25
G298 (kcal/mol) = 32.68

! PDep reaction: PDepNetwork #244 ! Flux pairs: S(125), S(129); CF2(43), CF3(45); CF2(43)+S(125)(+M)=CF3(45)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.027e+00 -2.311e-01 -7.586e-02 -1.356e-02 / CHEB/ 1.309e+01 -1.836e-02 6.888e-03 4.579e-03 / CHEB/ -5.444e-01 1.562e-01 1.496e-02 -1.105e-02 / CHEB/ -1.467e-01 2.888e-02 -4.135e-03 6.457e-04 / CHEB/ -1.113e-01 -3.276e-03 1.324e-02 1.989e-03 / CHEB/ -9.582e-02 5.638e-03 5.099e-03 -2.540e-03 /

4461.

⇔

PDepNetwork #244

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-13.6	-3.6	-0.4	+1.0
log₁₀(k(10 bar)/[mole,m,s])	-13.7	-3.7	-0.4	+0.9

Chebyshev(coeffs=[[-6.39444,-0.141531,-0.0540337,-0.0120227],[14.4641,0.00836089,0.00812523,0.00245326],[-0.173959,0.082479,0.00914273,-0.00693854],[-0.080498,0.000134469,-0.00224711,0.00173154],[-0.110793,-0.00100689,0.00868331,0.00141297],[-0.0998164,0.00778809,0.00213717,-0.00124412]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 41.54
S298 (cal/mol*K) = -13.01
G298 (kcal/mol) = 45.42

! PDep reaction: PDepNetwork #244 ! Flux pairs: S(125), S(130); CF2(43), H(8); CF2(43)+S(125)(+M)=H(8)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.394e+00 -1.415e-01 -5.403e-02 -1.202e-02 / CHEB/ 1.446e+01 8.361e-03 8.125e-03 2.453e-03 / CHEB/ -1.740e-01 8.248e-02 9.143e-03 -6.939e-03 / CHEB/ -8.050e-02 1.345e-04 -2.247e-03 1.732e-03 / CHEB/ -1.108e-01 -1.007e-03 8.683e-03 1.413e-03 / CHEB/ -9.982e-02 7.788e-03 2.137e-03 -1.244e-03 /

3366.

⇔

PDepNetwork #39

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.6	+5.5	+5.8	+5.6
log₁₀(k(10 bar)/[mole,m,s])	+3.6	+5.7	+6.3	+6.3

Chebyshev(coeffs=[[9.7125,0.424561,-0.059295,0.000856795],[2.14811,0.726588,-0.0832349,-0.0042112],[-0.226463,0.450342,-0.013799,-0.0119529],[-0.223761,0.189783,0.0315325,-0.0101724],[-0.125554,0.0429512,0.0343296,-0.00180582],[-0.0632876,-0.000689828,0.0158455,0.00376273]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -39.12
S298 (cal/mol*K) = -32.83
G298 (kcal/mol) = -29.33

! PDep reaction: PDepNetwork #39 ! Flux pairs: CF3(45), S(410); 2-BTP(1), S(410); CF3(45)+2-BTP(1)(+M)=S(410)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.713e+00 4.246e-01 -5.930e-02 8.568e-04 / CHEB/ 2.148e+00 7.266e-01 -8.323e-02 -4.211e-03 / CHEB/ -2.265e-01 4.503e-01 -1.380e-02 -1.195e-02 / CHEB/ -2.238e-01 1.898e-01 3.153e-02 -1.017e-02 / CHEB/ -1.256e-01 4.295e-02 3.433e-02 -1.806e-03 / CHEB/ -6.329e-02 -6.898e-04 1.585e-02 3.763e-03 /

4517.

⇔

PDepNetwork #261

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-29.3	-8.6	-1.7	+1.7
log₁₀(k(10 bar)/[mole,m,s])	-28.6	-7.7	-0.7	+2.7

Chebyshev(coeffs=[[-26.8434,1.57201,-0.186917,-0.0316107],[30.7155,0.486565,0.186622,0.00937622],[-0.0902799,-0.0204617,0.0208599,0.0259115],[0.00725904,-0.0540107,-0.024799,-0.00146702],[-0.00712191,-0.00435993,-0.00763968,-0.00636579],[-0.0487853,0.0134326,0.00573888,-0.00013321]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 95.26
S298 (cal/mol*K) = 45.03
G298 (kcal/mol) = 81.84

! PDep reaction: PDepNetwork #261 ! Flux pairs: S(410), CF3(45); S(410), S(164); S(410)(+M)=CF3(45)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.684e+01 1.572e+00 -1.869e-01 -3.161e-02 / CHEB/ 3.072e+01 4.866e-01 1.866e-01 9.376e-03 / CHEB/ -9.028e-02 -2.046e-02 2.086e-02 2.591e-02 / CHEB/ 7.259e-03 -5.401e-02 -2.480e-02 -1.467e-03 / CHEB/ -7.122e-03 -4.360e-03 -7.640e-03 -6.366e-03 / CHEB/ -4.879e-02 1.343e-02 5.739e-03 -1.332e-04 /

4675.

⇔

PDepNetwork #267

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.7	+5.8	+4.9	+4.2
log₁₀(k(10 bar)/[mole,m,s])	+6.7	+6.4	+5.7	+5.1

Chebyshev(coeffs=[[11.9271,0.687309,-0.0706145,-0.00322895],[-1.27739,1.01409,-0.0567129,-0.0145522],[-0.678029,0.368232,0.051255,-0.010469],[-0.221696,-0.00291244,0.0564387,0.0064283],[-0.0613324,-0.0590913,0.0152761,0.0108372],[-0.0382978,-0.0193129,-0.00290988,0.00454935]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -32.58
S298 (cal/mol*K) = -41.81
G298 (kcal/mol) = -20.12

! PDep reaction: PDepNetwork #267 ! Flux pairs: O2(4), S(1423); S(410), S(1423); O2(4)+S(410)(+M)=S(1423)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.193e+01 6.873e-01 -7.061e-02 -3.229e-03 / CHEB/ -1.277e+00 1.014e+00 -5.671e-02 -1.455e-02 / CHEB/ -6.780e-01 3.682e-01 5.125e-02 -1.047e-02 / CHEB/ -2.217e-01 -2.912e-03 5.644e-02 6.428e-03 / CHEB/ -6.133e-02 -5.909e-02 1.528e-02 1.084e-02 / CHEB/ -3.830e-02 -1.931e-02 -2.910e-03 4.549e-03 /

3381.

⇔

PDepNetwork #39

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-2.3	+1.9	+2.6	+2.6
log₁₀(k(10 bar)/[mole,m,s])	-2.3	+2.2	+3.2	+3.5

Chebyshev(coeffs=[[4.37614,0.548015,-0.0809571,-0.00653671],[4.65907,0.915801,-0.0754685,-0.00746034],[0.0342342,0.459845,0.0247381,-0.0145741],[-0.416228,0.101567,0.0659754,-0.00356949],[-0.14164,-0.0405181,0.0384875,0.00767288],[0.0403191,-0.0372489,0.0036651,0.0080684]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -36.96
S298 (cal/mol*K) = -33.83
G298 (kcal/mol) = -26.88

! PDep reaction: PDepNetwork #39 ! Flux pairs: CF3(45), S(1108); 2-BTP(1), S(1108); CF3(45)+2-BTP(1)(+M)=S(1108)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.376e+00 5.480e-01 -8.096e-02 -6.537e-03 / CHEB/ 4.659e+00 9.158e-01 -7.547e-02 -7.460e-03 / CHEB/ 3.423e-02 4.598e-01 2.474e-02 -1.457e-02 / CHEB/ -4.162e-01 1.016e-01 6.598e-02 -3.569e-03 / CHEB/ -1.416e-01 -4.052e-02 3.849e-02 7.673e-03 / CHEB/ 4.032e-02 -3.725e-02 3.665e-03 8.068e-03 /

4894.

⇔

PDepNetwork #270

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-3.7	+3.3	+4.9	+5.2
log₁₀(k(10 bar)/[mole,m,s])	-2.7	+4.3	+6.1	+6.7

Chebyshev(coeffs=[[-3.13769,2.21989,-0.0696466,-0.0172105],[9.40482,0.504593,-0.0506707,0.00389518],[-0.542402,0.381284,-0.0228913,-0.000489654],[-0.445256,0.238606,0.00549463,-0.00227445],[-0.204874,0.109379,0.0116878,-0.00498606],[-0.0728367,0.0368893,0.010183,-0.00260613]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -2.15
S298 (cal/mol*K) = 1.00
G298 (kcal/mol) = -2.45

! PDep reaction: PDepNetwork #270 ! Flux pairs: S(1108), S(410); S(1108)(+M)=S(410)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.138e+00 2.220e+00 -6.965e-02 -1.721e-02 / CHEB/ 9.405e+00 5.046e-01 -5.067e-02 3.895e-03 / CHEB/ -5.424e-01 3.813e-01 -2.289e-02 -4.897e-04 / CHEB/ -4.453e-01 2.386e-01 5.495e-03 -2.274e-03 / CHEB/ -2.049e-01 1.094e-01 1.169e-02 -4.986e-03 / CHEB/ -7.284e-02 3.689e-02 1.018e-02 -2.606e-03 /

4829.

⇔

PDepNetwork #39

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+0.6	+4.5	+5.4	+5.7
log₁₀(k(10 bar)/[mole,m,s])	-0.4	+3.9	+5.2	+5.6

Chebyshev(coeffs=[[7.25992,-1.42153,-0.0813851,-0.00627669],[4.70293,0.950024,-0.0719185,-0.00823528],[0.116639,0.450909,0.0331926,-0.0148726],[-0.240815,0.0748788,0.069952,-0.00178804],[-0.0803502,-0.058003,0.0355862,0.00987125],[0.0224585,-0.0409025,-0.000657846,0.00866434]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -27.85
S298 (cal/mol*K) = -10.04
G298 (kcal/mol) = -24.86

! PDep reaction: PDepNetwork #39 ! Flux pairs: 2-BTP(1), S(1465); CF3(45), BR(90); CF3(45)+2-BTP(1)(+M)=BR(90)+S(1465)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.260e+00 -1.422e+00 -8.139e-02 -6.277e-03 / CHEB/ 4.703e+00 9.500e-01 -7.192e-02 -8.235e-03 / CHEB/ 1.166e-01 4.509e-01 3.319e-02 -1.487e-02 / CHEB/ -2.408e-01 7.488e-02 6.995e-02 -1.788e-03 / CHEB/ -8.035e-02 -5.800e-02 3.559e-02 9.871e-03 / CHEB/ 2.246e-02 -4.090e-02 -6.578e-04 8.664e-03 /

5212.

⇔

PDepNetwork #291

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-3.9	+1.5	+2.9	+3.2
log₁₀(k(10 bar)/[mole,m,s])	-3.9	+1.5	+3.2	+3.8

Chebyshev(coeffs=[[2.66729,0.271309,-0.0710636,-0.0159468],[7.18869,0.583442,-0.0559523,0.00311427],[-0.254914,0.422339,-0.0226982,-0.00255415],[-0.25874,0.246126,0.0111645,-0.00367201],[-0.17359,0.0999148,0.0180846,-0.00478487],[-0.0966917,0.0254747,0.0131178,-0.0014161]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -11.26
S298 (cal/mol*K) = -22.79
G298 (kcal/mol) = -4.47

! PDep reaction: PDepNetwork #291 ! Flux pairs: BR(90), S(410); S(1465), S(410); BR(90)+S(1465)(+M)=S(410)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.667e+00 2.713e-01 -7.106e-02 -1.595e-02 / CHEB/ 7.189e+00 5.834e-01 -5.595e-02 3.114e-03 / CHEB/ -2.549e-01 4.223e-01 -2.270e-02 -2.554e-03 / CHEB/ -2.587e-01 2.461e-01 1.116e-02 -3.672e-03 / CHEB/ -1.736e-01 9.991e-02 1.808e-02 -4.785e-03 / CHEB/ -9.669e-02 2.547e-02 1.312e-02 -1.416e-03 /

4873.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+3.4	+4.8	+5.5

Arrhenius(A=(3.83236e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(86.5478,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = 8.48
S298 (cal/mol*K) = -1.14
G298 (kcal/mol) = 8.82

! Template reaction: Disproportionation-Y ! Flux pairs: S(1108), S(1465); O2(4), BrO2(145); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(1108)=BrO2(145)+S(1465) 3.832360e+15 -0.546 20.685

5211.

⇔

PDepNetwork #291

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.2	+5.5	+5.0	+4.7
log₁₀(k(10 bar)/[mole,m,s])	+6.8	+6.4	+6.0	+5.7

Chebyshev(coeffs=[[11.7297,1.31633,-0.152671,-0.015232],[-0.852854,0.715577,0.0954846,-0.0137983],[-0.257784,0.013019,0.0592584,0.0183488],[-0.0949207,-0.0263331,0.00711152,0.00884647],[-0.0120427,-0.0241129,-0.00795915,0.00162773],[0.0219398,-0.0147352,-0.00943476,-0.00191841]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -9.11
S298 (cal/mol*K) = -23.79
G298 (kcal/mol) = -2.02

! PDep reaction: PDepNetwork #291 ! Flux pairs: BR(90), S(1108); S(1465), S(1108); BR(90)+S(1465)(+M)=S(1108)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.173e+01 1.316e+00 -1.527e-01 -1.523e-02 / CHEB/ -8.529e-01 7.156e-01 9.548e-02 -1.380e-02 / CHEB/ -2.578e-01 1.302e-02 5.926e-02 1.835e-02 / CHEB/ -9.492e-02 -2.633e-02 7.112e-03 8.846e-03 / CHEB/ -1.204e-02 -2.411e-02 -7.959e-03 1.628e-03 / CHEB/ 2.194e-02 -1.474e-02 -9.435e-03 -1.918e-03 /

4898.

⇔

PDepNetwork #270

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-31.4	-10.2	-3.4	-0.1
log₁₀(k(10 bar)/[mole,m,s])	-30.7	-9.2	-2.4	+0.9

Chebyshev(coeffs=[[-28.8448,1.58593,-0.183669,-0.0333862],[31.0504,0.478897,0.187179,0.0120705],[-0.0910473,-0.0308582,0.0158278,0.0254543],[-0.208803,-0.0534068,-0.0259125,-0.00288236],[-0.0367825,-0.00188257,-0.00660388,-0.00655915],[0.0300867,0.0129727,0.00583236,0.000132503]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 93.11
S298 (cal/mol*K) = 46.04
G298 (kcal/mol) = 79.39

! PDep reaction: PDepNetwork #270 ! Flux pairs: S(1108), CF3(45); S(1108), S(164); S(1108)(+M)=CF3(45)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.884e+01 1.586e+00 -1.837e-01 -3.339e-02 / CHEB/ 3.105e+01 4.789e-01 1.872e-01 1.207e-02 / CHEB/ -9.105e-02 -3.086e-02 1.583e-02 2.545e-02 / CHEB/ -2.088e-01 -5.341e-02 -2.591e-02 -2.882e-03 / CHEB/ -3.678e-02 -1.883e-03 -6.604e-03 -6.559e-03 / CHEB/ 3.009e-02 1.297e-02 5.832e-03 1.325e-04 /

4964.

⇔

PDepNetwork #274

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+8.1	+9.1	+9.3	+9.1
log₁₀(k(10 bar)/[mole,m,s])	+9.1	+10.1	+10.2	+10.1

Chebyshev(coeffs=[[8.09897,1.88381,-0.0728906,-0.0334474],[1.20011,0.116747,0.0673714,0.0256828],[-0.150437,-0.00626261,-0.00231007,0.00048532],[-0.113649,0.00763753,0.0036126,0.00062983],[-0.112739,0.0117698,0.00646407,0.00209347],[-0.0771214,0.00278012,0.00196422,0.00106507]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -50.60
S298 (cal/mol*K) = -2.66
G298 (kcal/mol) = -49.81

! PDep reaction: PDepNetwork #274 ! Flux pairs: C2H2O(625), CH2CO(28); C2H2O(625)(+M)=CH2CO(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.099e+00 1.884e+00 -7.289e-02 -3.345e-02 / CHEB/ 1.200e+00 1.167e-01 6.737e-02 2.568e-02 / CHEB/ -1.504e-01 -6.263e-03 -2.310e-03 4.853e-04 / CHEB/ -1.136e-01 7.638e-03 3.613e-03 6.298e-04 / CHEB/ -1.127e-01 1.177e-02 6.464e-03 2.093e-03 / CHEB/ -7.712e-02 2.780e-03 1.964e-03 1.065e-03 /

19728.

⇔

PDepNetwork #1218

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+1.0	+1.1	+0.9	+0.8
log₁₀(k(10 bar)/[mole,m,s])	+2.0	+2.1	+1.9	+1.8

Chebyshev(coeffs=[[6.94457,1.97268,-0.0186671,-0.0100479],[-0.0496827,0.0253411,0.0172078,0.00916218],[-0.111909,0.00218402,0.00157859,0.000929249],[-0.0727142,-0.000695838,-0.00046279,-0.000237254],[-0.054065,-0.000985549,-0.000673109,-0.000361976],[0.000339706,-9.82516e-06,-1.35657e-05,-1.36405e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -125.72
S298 (cal/mol*K) = -26.42
G298 (kcal/mol) = -117.85

! PDep reaction: PDepNetwork #1218 ! Flux pairs: O(9), CH2CO(28); C2H2(23), CH2CO(28); O(9)+C2H2(23)(+M)=CH2CO(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.945e+00 1.973e+00 -1.867e-02 -1.005e-02 / CHEB/ -4.968e-02 2.534e-02 1.721e-02 9.162e-03 / CHEB/ -1.119e-01 2.184e-03 1.579e-03 9.292e-04 / CHEB/ -7.271e-02 -6.958e-04 -4.628e-04 -2.373e-04 / CHEB/ -5.407e-02 -9.855e-04 -6.731e-04 -3.620e-04 / CHEB/ 3.397e-04 -9.825e-06 -1.357e-05 -1.364e-05 /

4947.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.6	+7.5	+7.5

H298 (kcal/mol) = -69.57
S298 (cal/mol*K) = -10.62
G298 (kcal/mol) = -66.41

! Template reaction: Disproportionation-Y ! Flux pairs: S(1108), S(1465); S(127), 2-BTP(1); ! Estimated from node Root_N-4R->F S(127)+S(1108)=2-BTP(1)+S(1465) 1.916180e+15 -0.546 0.000

19727.

⇔

PDepNetwork #1218

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+0.0	+0.6	+1.0	+1.1
log₁₀(k(10 bar)/[mole,m,s])	+1.0	+1.6	+2.0	+2.1

Chebyshev(coeffs=[[6.36099,1.99989,-7.19574e-05,-3.7916e-05],[0.57175,8.75951e-05,5.81616e-05,2.97454e-05],[0.248671,2.03162e-06,1.8324e-06,1.39347e-06],[0.0373281,-2.14282e-06,-1.28815e-06,-5.29824e-07],[-0.0504044,7.29803e-06,4.96943e-06,2.65912e-06],[-0.0346429,-3.20415e-06,-2.15797e-06,-1.13233e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -75.12
S298 (cal/mol*K) = -23.75
G298 (kcal/mol) = -68.04

! PDep reaction: PDepNetwork #1218 ! Flux pairs: O(9), C2H2O(625); C2H2(23), C2H2O(625); O(9)+C2H2(23)(+M)=C2H2O(625)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.361e+00 2.000e+00 -7.196e-05 -3.792e-05 / CHEB/ 5.718e-01 8.760e-05 5.816e-05 2.975e-05 / CHEB/ 2.487e-01 2.032e-06 1.832e-06 1.393e-06 / CHEB/ 3.733e-02 -2.143e-06 -1.288e-06 -5.298e-07 / CHEB/ -5.040e-02 7.298e-06 4.969e-06 2.659e-06 / CHEB/ -3.464e-02 -3.204e-06 -2.158e-06 -1.132e-06 /

5001.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.6	+7.5	+7.5

Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0.696247,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")

H298 (kcal/mol) = -64.40
S298 (cal/mol*K) = -7.20
G298 (kcal/mol) = -62.26

! Template reaction: Disproportionation-Y ! Flux pairs: S(389), C2H2(23); CH3(19), CBr(461); ! Estimated from node Root_N-4R->F CH3(19)+S(389)=CBr(461)+C2H2(23) 1.916180e+15 -0.546 0.166

5012.

⇔

PDepNetwork #278

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-1.8	+3.2	+4.8	+5.6
log₁₀(k(10 bar)/[mole,m,s])	-1.8	+3.2	+4.8	+5.6

Chebyshev(coeffs=[[4.82841,-0.00647555,-0.00449067,-0.00247813],[7.25815,0.003947,0.00273326,0.00150473],[-0.022399,0.00111583,0.000774919,0.000428648],[-0.0538328,0.000367405,0.000255347,0.000141423],[-0.0318924,4.09361e-05,2.86994e-05,1.61225e-05],[-0.0129468,-3.18484e-05,-2.19957e-05,-1.20551e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 21.48
S298 (cal/mol*K) = 4.20
G298 (kcal/mol) = 20.23

! PDep reaction: PDepNetwork #278 ! Flux pairs: C2H2(23), C2H2O(625); O2(157), O(9); O2(157)+C2H2(23)(+M)=O(9)+C2H2O(625)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.828e+00 -6.476e-03 -4.491e-03 -2.478e-03 / CHEB/ 7.258e+00 3.947e-03 2.733e-03 1.505e-03 / CHEB/ -2.240e-02 1.116e-03 7.749e-04 4.286e-04 / CHEB/ -5.383e-02 3.674e-04 2.553e-04 1.414e-04 / CHEB/ -3.189e-02 4.094e-05 2.870e-05 1.612e-05 / CHEB/ -1.295e-02 -3.185e-05 -2.200e-05 -1.206e-05 /

5013.

⇔

PDepNetwork #278

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+1.3	+4.1	+4.8	+5.0
log₁₀(k(10 bar)/[mole,m,s])	+1.3	+4.1	+4.8	+5.0

Chebyshev(coeffs=[[7.50835,-0.015056,-0.0103793,-0.00567126],[3.99975,0.0116511,0.00799255,0.00433078],[-0.245715,0.00011274,0.000100862,7.63678e-05],[-0.114622,0.000217462,0.000150689,8.30644e-05],[-0.0596193,0.00014244,9.89098e-05,5.47013e-05],[-0.029799,7.01233e-05,4.86088e-05,2.68057e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #278 ! Flux pairs: C2H2(23), C2H2(23); O2(157), O2(4); O2(157)+C2H2(23)(+M)=O2(4)+C2H2(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.508e+00 -1.506e-02 -1.038e-02 -5.671e-03 / CHEB/ 4.000e+00 1.165e-02 7.993e-03 4.331e-03 / CHEB/ -2.457e-01 1.127e-04 1.009e-04 7.637e-05 / CHEB/ -1.146e-01 2.175e-04 1.507e-04 8.306e-05 / CHEB/ -5.962e-02 1.424e-04 9.891e-05 5.470e-05 / CHEB/ -2.980e-02 7.012e-05 4.861e-05 2.681e-05 /

5044.

⇔

PDepNetwork #46

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-15.1	-2.6	+1.5	+3.5
log₁₀(k(10 bar)/[mole,m,s])	-15.6	-2.7	+1.4	+3.4

Chebyshev(coeffs=[[-7.71119,-0.663018,-0.24169,-0.0192425],[18.4225,0.583972,0.145325,-0.0383348],[-0.0310138,0.0453795,0.0554821,0.0218733],[-0.0803383,-0.0526446,-0.00866687,0.0124326],[-0.0355441,-0.0210135,-0.0125556,-0.00130989],[-0.00592821,0.0100908,0.000858781,-0.00283993]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #46 ! Flux pairs: 2-BTP(1), S(164); CH3(19), CH3(19); CH3(19)+2-BTP(1)(+M)=CH3(19)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.711e+00 -6.630e-01 -2.417e-01 -1.924e-02 / CHEB/ 1.842e+01 5.840e-01 1.453e-01 -3.833e-02 / CHEB/ -3.101e-02 4.538e-02 5.548e-02 2.187e-02 / CHEB/ -8.034e-02 -5.264e-02 -8.667e-03 1.243e-02 / CHEB/ -3.554e-02 -2.101e-02 -1.256e-02 -1.310e-03 / CHEB/ -5.928e-03 1.009e-02 8.588e-04 -2.840e-03 /

5125.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.4	+7.2	+7.0

Arrhenius(A=(5.67638e+14,'m^3/(mol*s)'), n=-2.29036, Ea=(8.29801,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5353761637582248, var=0.9750981963182922, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R',), comment="""Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R""")

H298 (kcal/mol) = -78.30
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -78.90

! Template reaction: Disproportionation-Y ! Flux pairs: S(1108), S(1465); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R H(8)+S(1108)=HBR(92)+S(1465) 5.676380e+20 -2.290 1.983

5127.

⇔

PDepNetwork #225

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-13.4	-0.6	+2.5	+3.4
log₁₀(k(10 bar)/[mole,m,s])	-13.4	-0.5	+2.9	+4.1

Chebyshev(coeffs=[[-12.6106,0.381561,-0.0610383,9.8442e-05],[18.2959,0.66957,-0.083879,-0.0010056],[-1.22155,0.425923,-0.0243365,-0.00966765],[-0.543026,0.184047,0.0188968,-0.00989197],[-0.218446,0.0316072,0.0281542,-0.00294832],[-0.0669509,-0.0282694,0.0155046,0.00278823]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 38.86
S298 (cal/mol*K) = 35.96
G298 (kcal/mol) = 28.15

! PDep reaction: PDepNetwork #225 ! Flux pairs: S(161), BR(90); S(161), S(830); S(161)(+M)=BR(90)+S(830)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.261e+01 3.816e-01 -6.104e-02 9.844e-05 / CHEB/ 1.830e+01 6.696e-01 -8.388e-02 -1.006e-03 / CHEB/ -1.222e+00 4.259e-01 -2.434e-02 -9.668e-03 / CHEB/ -5.430e-01 1.840e-01 1.890e-02 -9.892e-03 / CHEB/ -2.184e-01 3.161e-02 2.815e-02 -2.948e-03 / CHEB/ -6.695e-02 -2.827e-02 1.550e-02 2.788e-03 /

5128.

⇔

PDepNetwork #225

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-13.3	+1.1	+5.3	+7.0
log₁₀(k(10 bar)/[mole,m,s])	-13.3	+1.2	+5.7	+7.6

Chebyshev(coeffs=[[-11.7174,0.34998,-0.0563008,-0.000573579],[20.4893,0.624876,-0.079327,-0.000318906],[-0.470122,0.413311,-0.0293037,-0.00782184],[-0.317977,0.193589,0.011508,-0.00893981],[-0.147505,0.0453399,0.0245419,-0.00353987],[-0.0447036,-0.0201683,0.0159611,0.00184609]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.31
S298 (cal/mol*K) = 46.76
G298 (kcal/mol) = 42.37

! PDep reaction: PDepNetwork #225 ! Flux pairs: S(161), CF3(45); S(161), S(479); S(161)(+M)=CF3(45)+S(479)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.172e+01 3.500e-01 -5.630e-02 -5.736e-04 / CHEB/ 2.049e+01 6.249e-01 -7.933e-02 -3.189e-04 / CHEB/ -4.701e-01 4.133e-01 -2.930e-02 -7.822e-03 / CHEB/ -3.180e-01 1.936e-01 1.151e-02 -8.940e-03 / CHEB/ -1.475e-01 4.534e-02 2.454e-02 -3.540e-03 / CHEB/ -4.470e-02 -2.017e-02 1.596e-02 1.846e-03 /

5173.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.0	+5.1	+5.8

Arrhenius(A=(0.0258145,'cm^3/(mol*s)'), n=4.22454, Ea=(21.1257,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.17123, dn = +|- 0.101858, dEa = +|- 0.554309 kJ/molMatched reaction 3750 CF3-2 + H2-2 <=> CHF3-2 + H-2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_1CClH->H_N-5R!H->Cl_N-5BrCF->C_N-5BrF->Br] family: H_Abstraction""")

H298 (kcal/mol) = -1.61
S298 (cal/mol*K) = -5.02
G298 (kcal/mol) = -0.12

! Template reaction: H_Abstraction ! Flux pairs: H2(10), H(8); CF3(45), CHF3(42); ! Fitted to 50 data points; dA = *|/ 2.17123, dn = +|- 0.101858, dEa = +|- 0.554309 kJ/molMatched reaction 3750 CF3-2 + H2-2 <=> CHF3-2 + H-2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_1CClH->H_N-5R!H->Cl_N-5BrCF->C_N-5BrF->Br] ! family: H_Abstraction H2(10)+CF3(45)=H(8)+CHF3(42) 2.581450e-02 4.225 5.049

5195.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.6	+7.5	+7.4

Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(1.34188,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")

H298 (kcal/mol) = -61.09
S298 (cal/mol*K) = -5.66
G298 (kcal/mol) = -59.40

! Template reaction: Disproportionation-Y ! Flux pairs: S(1108), S(1465); CH3(19), CBr(461); ! Estimated from node Root_N-4R->F CH3(19)+S(1108)=CBr(461)+S(1465) 1.916180e+15 -0.546 0.321

5214.

⇔

PDepNetwork #291

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-30.6	-11.3	-4.8	-1.5
log₁₀(k(10 bar)/[mole,m,s])	-30.8	-11.3	-4.8	-1.5

Chebyshev(coeffs=[[-22.0845,-0.408273,-0.181493,-0.0332195],[28.415,0.477293,0.187822,0.0131707],[0.130408,-0.0343165,0.0140273,0.0251186],[-0.00584104,-0.05382,-0.0266839,-0.00358201],[0.00720037,-0.00128531,-0.00638269,-0.0066608],[0.0077561,0.0129958,0.00597824,0.000286656]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 84.00
S298 (cal/mol*K) = 22.24
G298 (kcal/mol) = 77.37

! PDep reaction: PDepNetwork #291 ! Flux pairs: S(1465), S(164); BR(90), CF3(45); BR(90)+S(1465)(+M)=CF3(45)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.208e+01 -4.083e-01 -1.815e-01 -3.322e-02 / CHEB/ 2.841e+01 4.773e-01 1.878e-01 1.317e-02 / CHEB/ 1.304e-01 -3.432e-02 1.403e-02 2.512e-02 / CHEB/ -5.841e-03 -5.382e-02 -2.668e-02 -3.582e-03 / CHEB/ 7.200e-03 -1.285e-03 -6.383e-03 -6.661e-03 / CHEB/ 7.756e-03 1.300e-02 5.978e-03 2.867e-04 /

5287.

⇔

PDepNetwork #294

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+0.1	+3.3	+4.6	+5.2
log₁₀(k(10 bar)/[mole,m,s])	+0.1	+3.3	+4.6	+5.2

Chebyshev(coeffs=[[6.72373,-0.0244697,-0.0167904,-0.00910213],[4.6347,0.0179174,0.0121982,0.00652405],[0.234847,0.0011036,0.000807226,0.000483582],[0.0517556,0.000603368,0.000418449,0.000230978],[0.00609173,0.000269698,0.000187904,0.000104491],[-0.0040227,0.000114171,7.96993e-05,4.44615e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #294 ! Flux pairs: S(1465), S(1465); O2(157), O2(4); O2(157)+S(1465)(+M)=O2(4)+S(1465)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.724e+00 -2.447e-02 -1.679e-02 -9.102e-03 / CHEB/ 4.635e+00 1.792e-02 1.220e-02 6.524e-03 / CHEB/ 2.348e-01 1.104e-03 8.072e-04 4.836e-04 / CHEB/ 5.176e-02 6.034e-04 4.184e-04 2.310e-04 / CHEB/ 6.092e-03 2.697e-04 1.879e-04 1.045e-04 / CHEB/ -4.023e-03 1.142e-04 7.970e-05 4.446e-05 /

5043.

⇔

PDepNetwork #46

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.8	+4.4	+4.8	+4.8
log₁₀(k(10 bar)/[mole,m,s])	+2.8	+4.5	+5.1	+5.3

Chebyshev(coeffs=[[8.89696,0.337622,-0.0691764,-0.00114711],[1.96682,0.590027,-0.110361,-0.00617734],[-0.119722,0.388576,-0.0487952,-0.0125666],[-0.121989,0.182894,0.00341606,-0.0132665],[-0.0574299,0.0520962,0.022885,-0.00745668],[-0.01955,0.00321314,0.0168527,-0.000793449]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -30.50
S298 (cal/mol*K) = -28.83
G298 (kcal/mol) = -21.90

! PDep reaction: PDepNetwork #46 ! Flux pairs: CH3(19), S(463); 2-BTP(1), S(463); CH3(19)+2-BTP(1)(+M)=S(463)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.897e+00 3.376e-01 -6.918e-02 -1.147e-03 / CHEB/ 1.967e+00 5.900e-01 -1.104e-01 -6.177e-03 / CHEB/ -1.197e-01 3.886e-01 -4.880e-02 -1.257e-02 / CHEB/ -1.220e-01 1.829e-01 3.416e-03 -1.327e-02 / CHEB/ -5.743e-02 5.210e-02 2.288e-02 -7.457e-03 / CHEB/ -1.955e-02 3.213e-03 1.685e-02 -7.934e-04 /

5369.

⇔

PDepNetwork #307

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-20.9	-2.9	+2.9	+5.7
log₁₀(k(10 bar)/[mole,m,s])	-20.4	-2.1	+3.8	+6.6

Chebyshev(coeffs=[[-19.0459,1.34917,-0.251685,-0.0264892],[26.739,0.513498,0.134202,-0.0347916],[-0.306309,0.048269,0.0463699,0.0170159],[-0.0795236,-0.0469142,-0.00706817,0.0108954],[-0.0242279,-0.0179685,-0.00980133,-0.000537662],[-0.0351534,0.0122064,0.00187005,-0.00243103]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 86.64
S298 (cal/mol*K) = 41.03
G298 (kcal/mol) = 74.41

! PDep reaction: PDepNetwork #307 ! Flux pairs: S(463), CH3(19); S(463), S(164); S(463)(+M)=CH3(19)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.905e+01 1.349e+00 -2.517e-01 -2.649e-02 / CHEB/ 2.674e+01 5.135e-01 1.342e-01 -3.479e-02 / CHEB/ -3.063e-01 4.827e-02 4.637e-02 1.702e-02 / CHEB/ -7.952e-02 -4.691e-02 -7.068e-03 1.090e-02 / CHEB/ -2.423e-02 -1.797e-02 -9.801e-03 -5.377e-04 / CHEB/ -3.515e-02 1.221e-02 1.870e-03 -2.431e-03 /

5411.

⇔

PDepNetwork #308

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.1	+4.4	+3.4	+2.7
log₁₀(k(10 bar)/[mole,m,s])	+6.4	+5.3	+4.3	+3.7

Chebyshev(coeffs=[[11.0411,1.02155,-0.0904641,0.00233941],[-1.85192,1.03464,0.0386093,-0.0164984],[-0.749771,0.0884845,0.0692396,0.00903382],[-0.154417,-0.103648,0.00126186,0.00872759],[-0.0299397,-0.0389164,-0.0126264,-0.00122725],[-0.0148642,-0.00533451,-0.00443468,-0.0017756]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -27.58
S298 (cal/mol*K) = -45.65
G298 (kcal/mol) = -13.98

! PDep reaction: PDepNetwork #308 ! Flux pairs: O2(4), S(1576); S(463), S(1576); O2(4)+S(463)(+M)=S(1576)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.104e+01 1.022e+00 -9.046e-02 2.339e-03 / CHEB/ -1.852e+00 1.035e+00 3.861e-02 -1.650e-02 / CHEB/ -7.498e-01 8.848e-02 6.924e-02 9.034e-03 / CHEB/ -1.544e-01 -1.036e-01 1.262e-03 8.728e-03 / CHEB/ -2.994e-02 -3.892e-02 -1.263e-02 -1.227e-03 / CHEB/ -1.486e-02 -5.335e-03 -4.435e-03 -1.776e-03 /

5467.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.1	+5.1	+5.8

Arrhenius(A=(0.00227849,'cm^3/(mol*s)'), n=4.51125, Ea=(15.5942,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.2024, dn = +|- 0.103731, dEa = +|- 0.564501 kJ/molMatched reaction 3530 CF3-2 + HO-4 <=> CHF3-2 + O-2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4BrCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_N-3HNO-u1_N-1CNO->O_N-3HNO->N_N-4BrFNS->N_N-4BrF->Br_Ext-1CN-R_N-5R!H->C_N-5BrClFINOPSSi->O_Ext-1CN-R] family: H_Abstraction""")

H298 (kcal/mol) = -3.01
S298 (cal/mol*K) = -6.68
G298 (kcal/mol) = -1.02

! Template reaction: H_Abstraction ! Flux pairs: CF3(45), CHF3(42); OH(2), O(9); ! Fitted to 50 data points; dA = *|/ 2.2024, dn = +|- 0.103731, dEa = +|- 0.564501 kJ/molMatched reaction 3530 CF3-2 + HO-4 <=> CHF3-2 + O-2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_N-3HNO-u1_N-1CNO->O_N-3HNO->N_N-4BrFNS->N_N-4BrF->Br_Ext-1CN-R_N-5R!H->C_N-5BrClFINOPSSi->O_Ext-1CN-R] ! family: H_Abstraction OH(2)+CF3(45)=O(9)+CHF3(42) 2.278490e-03 4.511 3.727

2501.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

Arrhenius(A=(999999,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -58.08
S298 (cal/mol*K) = -17.96
G298 (kcal/mol) = -52.73

! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CH2Br(453), CBr(461); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 CH2Br(453)+S(140)=CBr(461)+2-BTP(1) 9.999990e+11 0.000 0.000

2505.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3203 CH2Br-2 + HO2-4 <=> CH3Br-2 + O2-2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4BrCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_N-4BrFNS->F_N-1CNO->N_1CO->C_N-4BrNS->N_Ext-3O-R_N-5R!H-u0] family: H_Abstraction""")

H298 (kcal/mol) = -51.01
S298 (cal/mol*K) = -10.32
G298 (kcal/mol) = -47.93

! Template reaction: H_Abstraction ! Flux pairs: CH2Br(453), CBr(461); HO2(13), O2(4); ! Matched reaction 3203 CH2Br-2 + HO2-4 <=> CH3Br-2 + O2-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_N-4BrFNS->F_N-1CNO->N_1CO->C_N-4BrNS->N_Ext-3O-R_N-5R!H-u0] ! family: H_Abstraction HO2(13)+CH2Br(453)=O2(4)+CBr(461) 2.000000e+12 0.000 0.000

11214.

⇔

PDepNetwork #695

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.2	+6.6	+5.9	+5.4
log₁₀(k(10 bar)/[mole,m,s])	+7.8	+7.4	+6.8	+6.3

Chebyshev(coeffs=[[12.5241,1.45352,-0.241034,-0.0395459],[-0.890489,0.351261,0.127289,-0.0021962],[-0.445813,0.0925022,0.0472844,0.0112726],[-0.203919,0.0140186,0.0112612,0.00595478],[-0.089877,-0.00100921,0.0011449,0.00171724],[-0.0389854,-0.0016974,-0.000427882,0.000316493]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -100.17
S298 (cal/mol*K) = -32.01
G298 (kcal/mol) = -90.63

! PDep reaction: PDepNetwork #695 ! Flux pairs: H(8), CBr(461); CH2Br(453), CBr(461); H(8)+CH2Br(453)(+M)=CBr(461)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.252e+01 1.454e+00 -2.410e-01 -3.955e-02 / CHEB/ -8.905e-01 3.513e-01 1.273e-01 -2.196e-03 / CHEB/ -4.458e-01 9.250e-02 4.728e-02 1.127e-02 / CHEB/ -2.039e-01 1.402e-02 1.126e-02 5.955e-03 / CHEB/ -8.988e-02 -1.009e-03 1.145e-03 1.717e-03 / CHEB/ -3.899e-02 -1.697e-03 -4.279e-04 3.165e-04 /

2874.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+5.8	+5.8	+5.8

Arrhenius(A=(666666,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -58.65
S298 (cal/mol*K) = -10.19
G298 (kcal/mol) = -55.62

! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CH2Br(453), CBr(461); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 CH2Br(453)+S(127)=CBr(461)+CF3CCH(84) 6.666660e+11 0.000 0.000

11215.

⇔

PDepNetwork #695

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.7	+7.4	+7.1	+6.8
log₁₀(k(10 bar)/[mole,m,s])	+7.3	+7.2	+7.0	+6.7

Chebyshev(coeffs=[[13.2234,-0.511302,-0.225856,-0.0373298],[-0.302192,0.376262,0.142842,0.00393542],[-0.208229,0.0897807,0.0486147,0.014003],[-0.105266,0.00713029,0.00851199,0.00602757],[-0.0462001,-0.00492939,-0.000917186,0.00118369],[-0.0187965,-0.00324708,-0.0013644,-3.61311e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -29.97
S298 (cal/mol*K) = -2.56
G298 (kcal/mol) = -29.21

! PDep reaction: PDepNetwork #695 ! Flux pairs: CH2Br(453), CH3(19); H(8), BR(90); H(8)+CH2Br(453)(+M)=BR(90)+CH3(19)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.322e+01 -5.113e-01 -2.259e-01 -3.733e-02 / CHEB/ -3.022e-01 3.763e-01 1.428e-01 3.935e-03 / CHEB/ -2.082e-01 8.978e-02 4.861e-02 1.400e-02 / CHEB/ -1.053e-01 7.130e-03 8.512e-03 6.028e-03 / CHEB/ -4.620e-02 -4.929e-03 -9.172e-04 1.184e-03 / CHEB/ -1.880e-02 -3.247e-03 -1.364e-03 -3.613e-05 /

3418.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.2	+6.3	+6.4

Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(1750,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3198 CH2Br-2 + BrH <=> CH3Br-2 + Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4BrCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_3BrHNO->Br_N-4BrFNS->F_1CNO->C] family: H_Abstraction""")

H298 (kcal/mol) = -12.77
S298 (cal/mol*K) = -10.25
G298 (kcal/mol) = -9.71

! Template reaction: H_Abstraction ! Flux pairs: CH2Br(453), CBr(461); HBR(92), BR(90); ! Matched reaction 3198 CH2Br-2 + BrH <=> CH3Br-2 + Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_3BrHNO->Br_N-4BrFNS->F_1CNO->C] ! family: H_Abstraction HBR(92)+CH2Br(453)=BR(90)+CBr(461) 3.500000e+12 0.000 1.750

3445.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+4.2	+5.6	+6.4

Arrhenius(A=(0.00504292,'cm^3/(mol*s)'), n=4.7148, Ea=(31.7665,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.06121, dn = +|- 0.0950263, dEa = +|- 0.517129 kJ/molMatched reaction 3364 CH3-2 + CH3Br <=> CH4-2 + CH2Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_4BrCFNO->Br_1CO->C] family: H_Abstraction""")

H298 (kcal/mol) = -4.81
S298 (cal/mol*K) = 2.70
G298 (kcal/mol) = -5.61

! Template reaction: H_Abstraction ! Flux pairs: CBr(461), CH2Br(453); CH3(19), CH4(3); ! Fitted to 50 data points; dA = *|/ 2.06121, dn = +|- 0.0950263, dEa = +|- 0.517129 kJ/molMatched reaction 3364 CH3-2 + CH3Br <=> CH4-2 + CH2Br in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO- ! R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_4BrCFNO->Br_1CO->C] ! family: H_Abstraction CH3(19)+CBr(461)=CH2Br(453)+CH4(3) 5.042920e-03 4.715 7.592

4377.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.4	+5.8	+6.6

Arrhenius(A=(1.59599e-05,'cm^3/(mol*s)'), n=5.45577, Ea=(21.8209,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.6869, dn = +|- 0.129855, dEa = +|- 0.706664 kJ/molMatched reaction 3306 CF3-2 + CH3Br <=> CHF3-2 + CH2Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_N-7R!H->F_N-7BrCClO->O_N-7BrCCl->C_7BrCl->Br] family: H_Abstraction""")

H298 (kcal/mol) = -5.65
S298 (cal/mol*K) = 3.38
G298 (kcal/mol) = -6.66

! Template reaction: H_Abstraction ! Flux pairs: CBr(461), CH2Br(453); CF3(45), CHF3(42); ! Fitted to 50 data points; dA = *|/ 2.6869, dn = +|- 0.129855, dEa = +|- 0.706664 kJ/molMatched reaction 3306 CF3-2 + CH3Br <=> CHF3-2 + CH2Br in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClH ! INOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_N-7R!H->F_N-7BrCClO->O_N-7BrCCl->C_7BrCl->Br] ! family: H_Abstraction CF3(45)+CBr(461)=CHF3(42)+CH2Br(453) 1.595990e-05 5.456 5.215

5139.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+6.5	+7.1	+7.5

Arrhenius(A=(693.013,'cm^3/(mol*s)'), n=3.22239, Ea=(0.217169,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.0659, dn = +|- 0.00838502, dEa = +|- 0.045631 kJ/molMatched reaction 3339 HO + CH3Br <=> H2O + CH2Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4BrCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_N-4BrFNS->F_N-1CNO->N_1CO->C_N-4BrNS->N] family: H_Abstraction""")

H298 (kcal/mol) = -18.59
S298 (cal/mol*K) = 5.72
G298 (kcal/mol) = -20.30

! Template reaction: H_Abstraction ! Flux pairs: CBr(461), CH2Br(453); OH(2), H2O(5); ! Fitted to 50 data points; dA = *|/ 1.0659, dn = +|- 0.00838502, dEa = +|- 0.045631 kJ/molMatched reaction 3339 HO + CH3Br <=> H2O + CH2Br in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_N-4BrFNS->F_N-1CNO->N_1CO->C_N-4BrNS->N] ! family: H_Abstraction OH(2)+CBr(461)=H2O(5)+CH2Br(453) 6.930130e+02 3.222 0.052

5179.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+5.3	+6.0	+6.5

Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.33, Ea=(4210,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3197 O + CH3Br <=> HO-2 + CH2Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4BrCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_N-3HNO-u1_N-1CNO->O_N-3HNO->N_N-4BrFNS->N_4BrF->Br] family: H_Abstraction""")

H298 (kcal/mol) = -2.64
S298 (cal/mol*K) = 10.06
G298 (kcal/mol) = -5.63

! Template reaction: H_Abstraction ! Flux pairs: CBr(461), CH2Br(453); O(9), OH(2); ! Matched reaction 3197 O + CH3Br <=> HO-2 + CH2Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_N-3HNO-u1_N-1CNO->O_N-3HNO->N_N-4BrFNS->N_4BrF->Br] ! family: H_Abstraction O(9)+CBr(461)=OH(2)+CH2Br(453) 1.700000e+05 2.330 4.210

5482.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.0	+4.2	+5.3	+6.0

Arrhenius(A=(1.35881e-09,'m^3/(mol*s)'), n=4.62338, Ea=(15.1257,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_N-5BrCO->O_N-Sp-5BrBrBrCCCHN=1BrBrBrBrCCCCHHNN_5BrC->Br',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_N-5BrCO->O_N-Sp-5BrBrBrCCCHN=1BrBrBrBrCCCCHHNN_5BrC->Br Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -10.57
S298 (cal/mol*K) = 2.44
G298 (kcal/mol) = -11.30

! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); CBr(461), CH2Br(453); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_N-5BrCO->O_N- ! Sp-5BrBrBrCCCHN=1BrBrBrBrCCCCHHNN_5BrC->Br ! Multiplied by reaction path degeneracy 3.0 CBr(461)+S(130)=CH2Br(453)+2-BTP(1) 1.358811e-03 4.623 3.615

5491.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.3	+7.1	+7.0

Arrhenius(A=(8.95305e+10,'m^3/(mol*s)'), n=-1.20015, Ea=(0.998362,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06441072249882406, var=0.5712339948626487, Tref=1000.0, N=21, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s',), comment="""Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s""")

H298 (kcal/mol) = -81.39
S298 (cal/mol*K) = -1.26
G298 (kcal/mol) = -81.02

! Template reaction: Disproportionation-Y ! Flux pairs: S(311), S(362); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s H(8)+S(311)=HBR(92)+S(362) 8.953050e+16 -1.200 0.239

5610.

⇔

PDepNetwork #69

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-2.0	+2.9	+4.4	+4.8
log₁₀(k(10 bar)/[mole,m,s])	-3.4	+2.4	+4.2	+4.7

Chebyshev(coeffs=[[4.66518,-1.73796,-0.329647,0.0336923],[6.24726,1.5982,0.169573,-0.0759946],[0.397383,0.278344,0.146464,0.00785657],[-0.202779,-0.0595823,0.0277373,0.0188882],[-0.203181,-0.0869609,-0.0133407,0.0107858],[-0.112762,-0.0498899,-0.0185809,0.00049041]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 7.94
S298 (cal/mol*K) = 7.62
G298 (kcal/mol) = 5.67

! PDep reaction: PDepNetwork #69 ! Flux pairs: 2-BTP(1), S(130); O(9), OH(2); O(9)+2-BTP(1)(+M)=OH(2)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.665e+00 -1.738e+00 -3.296e-01 3.369e-02 / CHEB/ 6.247e+00 1.598e+00 1.696e-01 -7.599e-02 / CHEB/ 3.974e-01 2.783e-01 1.465e-01 7.857e-03 / CHEB/ -2.028e-01 -5.958e-02 2.774e-02 1.889e-02 / CHEB/ -2.032e-01 -8.696e-02 -1.334e-02 1.079e-02 / CHEB/ -1.128e-01 -4.989e-02 -1.858e-02 4.904e-04 /

5637.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+5.3	+6.5	+7.1

Arrhenius(A=(504.547,'cm^3/(mol*s)'), n=3.39884, Ea=(29.7585,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.17896, dn = +|- 0.102325, dEa = +|- 0.556848 kJ/molMatched reaction 3311 H + CH3Br <=> H2 + CH2Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_1CHINO->H_N-4BrCClNOS->S_4BrCClNO->Br] family: H_Abstraction""")

H298 (kcal/mol) = -4.04
S298 (cal/mol*K) = 8.41
G298 (kcal/mol) = -6.54

! Template reaction: H_Abstraction ! Flux pairs: H(8), H2(10); CBr(461), CH2Br(453); ! Fitted to 50 data points; dA = *|/ 2.17896, dn = +|- 0.102325, dEa = +|- 0.556848 kJ/molMatched reaction 3311 H + CH3Br <=> H2 + CH2Br in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_1CHINO->H_N-4BrCClNOS->S_4BrCClNO->Br] ! family: H_Abstraction H(8)+CBr(461)=H2(10)+CH2Br(453) 5.045470e+02 3.399 7.112

5386.

⇔

PDepNetwork #163

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.4	+7.1	+6.5	+5.9
log₁₀(k(10 bar)/[mole,m,s])	+7.4	+7.2	+6.9	+6.4

Chebyshev(coeffs=[[12.9427,0.346978,-0.0699552,0.00612138],[-0.781648,0.559802,-0.0856078,-0.0030067],[-0.488162,0.327322,-0.0138462,-0.0130663],[-0.260132,0.148662,0.0179848,-0.00841253],[-0.133468,0.0531933,0.0185287,-0.0010229],[-0.0655761,0.0136065,0.0100536,0.00220294]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -90.16
S298 (cal/mol*K) = -37.95
G298 (kcal/mol) = -78.86

! PDep reaction: PDepNetwork #163 ! Flux pairs: CH3(19), C2H6(31); CH3(19), C2H6(31); CH3(19)+CH3(19)(+M)=C2H6(31)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.294e+01 3.470e-01 -6.996e-02 6.121e-03 / CHEB/ -7.816e-01 5.598e-01 -8.561e-02 -3.007e-03 / CHEB/ -4.882e-01 3.273e-01 -1.385e-02 -1.307e-02 / CHEB/ -2.601e-01 1.487e-01 1.798e-02 -8.413e-03 / CHEB/ -1.335e-01 5.319e-02 1.853e-02 -1.023e-03 / CHEB/ -6.558e-02 1.361e-02 1.005e-02 2.203e-03 /

353.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.1	+7.9	+7.9	+7.8

Arrhenius(A=(3.83236e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -75.15
S298 (cal/mol*K) = -6.85
G298 (kcal/mol) = -73.11

! Template reaction: Disproportionation-Y ! Flux pairs: S(143), 2-BTP(1); S(127), 2-BTP(1); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 S(143)+S(127)=2-BTP(1)+2-BTP(1) 3.832360e+15 -0.546 0.000

512.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+7.7	+7.4	+7.3

Arrhenius(A=(1.79061e+11,'m^3/(mol*s)'), n=-1.20015, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06441072249882406, var=0.5712339948626487, Tref=1000.0, N=21, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s',), comment="""Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -83.88
S298 (cal/mol*K) = 5.80
G298 (kcal/mol) = -85.60

! Template reaction: Disproportionation-Y ! Flux pairs: S(143), 2-BTP(1); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s ! Multiplied by reaction path degeneracy 2.0 H(8)+S(143)=HBR(92)+2-BTP(1) 1.790610e+17 -1.200 0.000

5778.

⇔

PDepNetwork #347

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+9.3	+9.7	+9.6	+9.5
log₁₀(k(10 bar)/[mole,m,s])	+10.2	+10.7	+10.6	+10.5

Chebyshev(coeffs=[[9.07711,1.78924,-0.084628,-0.0183705],[0.745179,0.242532,0.0822088,0.00772247],[-0.266017,-0.0390628,-0.00134451,0.0073255],[-0.11633,0.000861445,-0.002141,-3.16192e-05],[-0.00807687,-0.00735062,-0.00280118,-0.00088653],[0.0286897,-0.00604423,-0.00190366,-0.00093926]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 3.53
S298 (cal/mol*K) = 27.56
G298 (kcal/mol) = -4.68

! PDep reaction: PDepNetwork #347 ! Flux pairs: S(143), BR(90); S(143), 2-BTP(1); S(143)(+M)=BR(90)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.077e+00 1.789e+00 -8.463e-02 -1.837e-02 / CHEB/ 7.452e-01 2.425e-01 8.221e-02 7.722e-03 / CHEB/ -2.660e-01 -3.906e-02 -1.345e-03 7.326e-03 / CHEB/ -1.163e-01 8.614e-04 -2.141e-03 -3.162e-05 / CHEB/ -8.077e-03 -7.351e-03 -2.801e-03 -8.865e-04 / CHEB/ 2.869e-02 -6.044e-03 -1.904e-03 -9.393e-04 /

5788.

⇔

PDepNetwork #347

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-6.7	+0.2	+2.2	+3.0
log₁₀(k(10 bar)/[mole,m,s])	-4.7	+2.2	+4.2	+5.0

Chebyshev(coeffs=[[-5.72746,3.95894,-0.028092,-0.0151555],[9.48436,-0.00656515,-0.0043894,-0.00227475],[-0.0137685,0.00285316,0.00191015,0.000992176],[-0.252978,0.0141474,0.0094796,0.00493091],[-0.0978654,0.00756369,0.0050243,0.00257269],[0.0237337,-0.000561358,-0.000391807,-0.000218385]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -6.88
S298 (cal/mol*K) = 2.50
G298 (kcal/mol) = -7.62

! PDep reaction: PDepNetwork #347 ! Flux pairs: S(143), S(144); S(143)(+M)=S(144)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.727e+00 3.959e+00 -2.809e-02 -1.516e-02 / CHEB/ 9.484e+00 -6.565e-03 -4.389e-03 -2.275e-03 / CHEB/ -1.377e-02 2.853e-03 1.910e-03 9.922e-04 / CHEB/ -2.530e-01 1.415e-02 9.480e-03 4.931e-03 / CHEB/ -9.787e-02 7.564e-03 5.024e-03 2.573e-03 / CHEB/ 2.373e-02 -5.614e-04 -3.918e-04 -2.184e-04 /

2245.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+7.9	+7.8	+7.8

Arrhenius(A=(3.83236e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0.938722,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -63.02
S298 (cal/mol*K) = -9.71
G298 (kcal/mol) = -60.13

! Template reaction: Disproportionation-Y ! Flux pairs: S(143), S(144); S(164), 2-BTP(1); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 S(164)+S(143)=2-BTP(1)+S(144) 3.832360e+15 -0.546 0.224

2502.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.1	+7.9	+7.9	+7.8

H298 (kcal/mol) = -66.67
S298 (cal/mol*K) = -1.89
G298 (kcal/mol) = -66.11

! Template reaction: Disproportionation-Y ! Flux pairs: S(143), 2-BTP(1); CH3(19), CBr(461); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 CH3(19)+S(143)=CBr(461)+2-BTP(1) 3.832360e+15 -0.546 0.000

5779.

⇔

PDepNetwork #347

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-17.1	-2.1	+3.0	+5.6
log₁₀(k(10 bar)/[mole,m,s])	-16.2	-1.1	+4.0	+6.6

Chebyshev(coeffs=[[-14.8498,1.99283,-0.00496562,-0.00273607],[21.7274,-0.00585934,-0.00405043,-0.00222335],[0.311376,0.000139436,9.85e-05,5.60086e-05],[-0.0436099,0.00230255,0.00159085,0.000872469],[0.00154084,0.00107857,0.000742661,0.00040497],[0.0264587,-0.000160073,-0.000111534,-6.203e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 59.67
S298 (cal/mol*K) = 39.76
G298 (kcal/mol) = 47.82

! PDep reaction: PDepNetwork #347 ! Flux pairs: S(143), BR(90); S(143), S(164); S(143)(+M)=BR(90)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.485e+01 1.993e+00 -4.966e-03 -2.736e-03 / CHEB/ 2.173e+01 -5.859e-03 -4.050e-03 -2.223e-03 / CHEB/ 3.114e-01 1.394e-04 9.850e-05 5.601e-05 / CHEB/ -4.361e-02 2.303e-03 1.591e-03 8.725e-04 / CHEB/ 1.541e-03 1.079e-03 7.427e-04 4.050e-04 / CHEB/ 2.646e-02 -1.601e-04 -1.115e-04 -6.203e-05 /

5809.

⇔

PDepNetwork #167

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-16.1	-3.6	+0.4	+2.3
log₁₀(k(10 bar)/[mole,m,s])	-16.3	-3.8	+0.3	+2.3

Chebyshev(coeffs=[[-8.65624,-0.297901,-0.167985,-0.0604994],[18.2439,0.175612,0.0868342,0.0196919],[-0.0659792,0.00789589,0.0125793,0.0118128],[-0.0417248,0.0560277,0.0288214,0.00793501],[-0.0261168,0.0378414,0.0208457,0.00685205],[-0.0279075,-0.0008705,0.00109461,0.00195896]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #167 ! Flux pairs: 2-BTP(1), S(164); CF3O2(404), CF3O2(404); CF3O2(404)+2-BTP(1)(+M)=CF3O2(404)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.656e+00 -2.979e-01 -1.680e-01 -6.050e-02 / CHEB/ 1.824e+01 1.756e-01 8.683e-02 1.969e-02 / CHEB/ -6.598e-02 7.896e-03 1.258e-02 1.181e-02 / CHEB/ -4.172e-02 5.603e-02 2.882e-02 7.935e-03 / CHEB/ -2.612e-02 3.784e-02 2.085e-02 6.852e-03 / CHEB/ -2.791e-02 -8.705e-04 1.095e-03 1.959e-03 /

5997.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.6	+7.5	+7.5

Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0.731173,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")

H298 (kcal/mol) = -64.19
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = -61.52

! Template reaction: Disproportionation-Y ! Flux pairs: S(311), S(362); CH3(19), CBr(461); ! Estimated from node Root_N-4R->F CH3(19)+S(311)=CBr(461)+S(362) 1.916180e+15 -0.546 0.175

43.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.7	+6.7	+6.6

Arrhenius(A=(3.43e+12,'cm^3/(mol*s)'), n=0, Ea=(-884,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -58.59
S298 (cal/mol*K) = -9.13
G298 (kcal/mol) = -55.87

! Library reaction: FFCM1(-) ! Flux pairs: CH(7), CH2O(20); H2O(5), H(8); H2O(5)+CH(7)=H(8)+CH2O(20) 3.430000e+12 0.000 -0.884

87.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.2	+8.1	+8.1	+8.0

Arrhenius(A=(9.64e+13,'cm^3/(mol*s)'), n=0, Ea=(-517,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -75.82
S298 (cal/mol*K) = -8.52
G298 (kcal/mol) = -73.28

! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), CH2CO(28); CH(7), H(8); CH(7)+CH2O(20)=H(8)+CH2CO(28) 9.640000e+13 0.000 -0.517

93.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.8	+7.8

Arrhenius(A=(5.722e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -68.62
S298 (cal/mol*K) = -5.15
G298 (kcal/mol) = -67.08

! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CH2O(20); O(9), H(8); O(9)+CH3(19)=H(8)+CH2O(20) 5.722000e+13 0.000 0.000

98.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.1	+6.1	+6.1

Arrhenius(A=(2.735e+09,'cm^3/(mol*s)'), n=0.734, Ea=(-2177,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -70.02
S298 (cal/mol*K) = -6.81
G298 (kcal/mol) = -67.99

! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CH2O(20); OH(2), H2(10); OH(2)+CH3(19)=H2(10)+CH2O(20) 2.735000e+09 0.734 -2.177

102.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.6	+2.4	+3.7	+4.4

Arrhenius(A=(99.77,'cm^3/(mol*s)'), n=2.86, Ea=(9768,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -52.29
S298 (cal/mol*K) = 0.85
G298 (kcal/mol) = -52.54

! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CH2O(20); O2(4), OH(2); O2(4)+CH3(19)=OH(2)+CH2O(20) 9.977000e+01 2.860 9.768

2291.

⇔

PDepNetwork #102

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-8.0	+0.8	+3.5	+4.8
log₁₀(k(10 bar)/[mole,m,s])	-7.0	+1.8	+4.5	+5.8

Chebyshev(coeffs=[[-7.0798,1.9001,-0.0633403,-0.0296868],[13.0007,0.109774,0.0679719,0.0303034],[-0.271396,-0.00598878,-0.00194281,0.000843898],[-0.0922983,-0.00549868,-0.00359964,-0.00177937],[-0.0213926,0.000979583,0.000321363,-0.000136641],[0.0233896,-0.00240097,-0.00148743,-0.000665705]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -20.08
S298 (cal/mol*K) = 34.21
G298 (kcal/mol) = -30.27

! PDep reaction: PDepNetwork #102 ! Flux pairs: CH3O2(448), OH(2); CH3O2(448), CH2O(20); CH3O2(448)(+M)=OH(2)+CH2O(20)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.080e+00 1.900e+00 -6.334e-02 -2.969e-02 / CHEB/ 1.300e+01 1.098e-01 6.797e-02 3.030e-02 / CHEB/ -2.714e-01 -5.989e-03 -1.943e-03 8.439e-04 / CHEB/ -9.230e-02 -5.499e-03 -3.600e-03 -1.779e-03 / CHEB/ -2.139e-02 9.796e-04 3.214e-04 -1.366e-04 / CHEB/ 2.339e-02 -2.401e-03 -1.487e-03 -6.657e-04 /

6399.

⇔

PDepNetwork #385

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-24.6	-8.5	-3.0	-0.2
log₁₀(k(10 bar)/[mole,m,s])	-24.6	-8.5	-3.0	-0.2

Chebyshev(coeffs=[[-16.1971,-0.0087258,-0.00604412,-0.00332891],[23.402,0.00442618,0.00305588,0.00167391],[0.278165,0.000861184,0.000597718,0.000330302],[0.0635649,0.000148421,0.000104124,5.85557e-05],[0.00977219,0.000124486,8.65639e-05,4.79852e-05],[-0.00464592,0.00010649,7.38701e-05,4.07842e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #385 ! Flux pairs: 2-BTP(1), S(164); CH2O(20), CH2O(20); CH2O(20)+2-BTP(1)(+M)=CH2O(20)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.620e+01 -8.726e-03 -6.044e-03 -3.329e-03 / CHEB/ 2.340e+01 4.426e-03 3.056e-03 1.674e-03 / CHEB/ 2.782e-01 8.612e-04 5.977e-04 3.303e-04 / CHEB/ 6.356e-02 1.484e-04 1.041e-04 5.856e-05 / CHEB/ 9.772e-03 1.245e-04 8.656e-05 4.799e-05 / CHEB/ -4.646e-03 1.065e-04 7.387e-05 4.078e-05 / DUPLICATE

6437.

⇔

PDepNetwork #384

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-22.0	-7.3	-2.3	+0.3
log₁₀(k(10 bar)/[mole,m,s])	-22.0	-7.3	-2.3	+0.2

Chebyshev(coeffs=[[-13.8908,-0.024009,-0.0164732,-0.00892925],[21.4182,0.0184117,0.0125381,0.0067089],[0.219439,0.00077552,0.000585087,0.00036591],[0.0363871,0.000335609,0.000233471,0.000129554],[0.00132922,0.00013724,9.5886e-05,5.35655e-05],[-0.005547,7.04243e-05,4.90906e-05,2.7322e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #384 ! Flux pairs: 2-BTP(1), S(164); CH2O(20), CH2O(20); CH2O(20)+2-BTP(1)(+M)=CH2O(20)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.389e+01 -2.401e-02 -1.647e-02 -8.929e-03 / CHEB/ 2.142e+01 1.841e-02 1.254e-02 6.709e-03 / CHEB/ 2.194e-01 7.755e-04 5.851e-04 3.659e-04 / CHEB/ 3.639e-02 3.356e-04 2.335e-04 1.296e-04 / CHEB/ 1.329e-03 1.372e-04 9.589e-05 5.357e-05 / CHEB/ -5.547e-03 7.042e-05 4.909e-05 2.732e-05 / DUPLICATE

6473.

⇔

PDepNetwork #383

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-23.5	-7.7	-2.2	+0.5
log₁₀(k(10 bar)/[mole,m,s])	-23.5	-7.7	-2.2	+0.5

Chebyshev(coeffs=[[-15.1569,-0.0230425,-0.0158308,-0.00860004],[22.9896,0.0157173,0.0107147,0.00574375],[0.322169,0.000956652,0.000696205,0.000414041],[0.0612893,0.000709903,0.000490797,0.000269489],[0.00318768,0.000408847,0.000283608,0.000156577],[-0.00889487,0.000218246,0.000151608,8.38998e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #383 ! Flux pairs: 2-BTP(1), S(164); CH2O(20), CH2O(20); CH2O(20)+2-BTP(1)(+M)=CH2O(20)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.516e+01 -2.304e-02 -1.583e-02 -8.600e-03 / CHEB/ 2.299e+01 1.572e-02 1.071e-02 5.744e-03 / CHEB/ 3.222e-01 9.567e-04 6.962e-04 4.140e-04 / CHEB/ 6.129e-02 7.099e-04 4.908e-04 2.695e-04 / CHEB/ 3.188e-03 4.088e-04 2.836e-04 1.566e-04 / CHEB/ -8.895e-03 2.182e-04 1.516e-04 8.390e-05 / DUPLICATE

6506.

⇔

PDepNetwork #382

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-20.6	-6.0	-1.1	+1.3
log₁₀(k(10 bar)/[mole,m,s])	-20.6	-6.0	-1.1	+1.3

Chebyshev(coeffs=[[-12.4736,-0.0250345,-0.0171696,-0.00929998],[21.079,0.0186301,0.0126815,0.00678066],[0.177263,0.00175228,0.00125594,0.00073015],[-0.0127321,0.00110841,0.000767312,0.000422237],[-0.0355382,0.00049462,0.000344188,0.000191012],[-0.0273231,0.000137059,9.64277e-05,5.44761e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #382 ! Flux pairs: 2-BTP(1), S(164); CH2O(20), CH2O(20); CH2O(20)+2-BTP(1)(+M)=CH2O(20)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.247e+01 -2.503e-02 -1.717e-02 -9.300e-03 / CHEB/ 2.108e+01 1.863e-02 1.268e-02 6.781e-03 / CHEB/ 1.773e-01 1.752e-03 1.256e-03 7.301e-04 / CHEB/ -1.273e-02 1.108e-03 7.673e-04 4.222e-04 / CHEB/ -3.554e-02 4.946e-04 3.442e-04 1.910e-04 / CHEB/ -2.732e-02 1.371e-04 9.643e-05 5.448e-05 / DUPLICATE

6662.

⇔

PDepNetwork #393

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-22.3	-8.4	-3.8	-1.5
log₁₀(k(10 bar)/[mole,m,s])	-22.3	-8.4	-3.8	-1.5

Chebyshev(coeffs=[[-14.4896,-0.000197886,-0.000137729,-7.64621e-05],[20.3774,-1.54939e-05,-1.07839e-05,-5.98697e-06],[-0.042956,-5.74514e-06,-3.99829e-06,-2.21938e-06],[-0.0341583,2.26509e-06,1.57688e-06,8.75764e-07],[-0.0157711,1.22783e-06,8.54704e-07,4.74619e-07],[-0.00439919,3.59453e-07,2.50198e-07,1.38917e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #393 ! Flux pairs: CH2O(20), CH2O(20); O2(157), O2(4); O2(157)+CH2O(20)(+M)=O2(4)+CH2O(20)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.449e+01 -1.979e-04 -1.377e-04 -7.646e-05 / CHEB/ 2.038e+01 -1.549e-05 -1.078e-05 -5.987e-06 / CHEB/ -4.296e-02 -5.745e-06 -3.998e-06 -2.219e-06 / CHEB/ -3.416e-02 2.265e-06 1.577e-06 8.758e-07 / CHEB/ -1.577e-02 1.228e-06 8.547e-07 4.746e-07 / CHEB/ -4.399e-03 3.595e-07 2.502e-07 1.389e-07 / DUPLICATE

6678.

⇔

PDepNetwork #392

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-8.3	-1.9	+0.4	+1.6
log₁₀(k(10 bar)/[mole,m,s])	-8.3	-1.9	+0.4	+1.6

Chebyshev(coeffs=[[-1.22317,-0.0244277,-0.01677,-0.00909884],[9.20653,0.0164009,0.0111659,0.00597192],[0.283812,0.000869019,0.000639533,0.000386485],[0.060989,0.000617501,0.000426965,0.000234496],[0.00316562,0.000325553,0.000226064,0.000125023],[-0.00934233,0.000152572,0.000106171,5.89238e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #392 ! Flux pairs: CH2O(20), CH2O(20); O2(157), O2(4); O2(157)+CH2O(20)(+M)=O2(4)+CH2O(20)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.223e+00 -2.443e-02 -1.677e-02 -9.099e-03 / CHEB/ 9.207e+00 1.640e-02 1.117e-02 5.972e-03 / CHEB/ 2.838e-01 8.690e-04 6.395e-04 3.865e-04 / CHEB/ 6.099e-02 6.175e-04 4.270e-04 2.345e-04 / CHEB/ 3.166e-03 3.256e-04 2.261e-04 1.250e-04 / CHEB/ -9.342e-03 1.526e-04 1.062e-04 5.892e-05 / DUPLICATE

108.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+4.9	+5.7	+6.1

Arrhenius(A=(7.621e+12,'cm^3/(mol*s)'), n=0.1, Ea=(10600,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 10.59
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = 12.75

! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), C2H5(32); CH3(19), H(8); CH3(19)+CH3(19)=H(8)+C2H5(32) 7.621000e+12 0.100 10.600

245.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(4.42e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -79.21
S298 (cal/mol*K) = 2.09
G298 (kcal/mol) = -79.83

! Library reaction: FFCM1(-) ! Flux pairs: C2H5(32), CH2O(20); O(9), CH3(19); O(9)+C2H5(32)=CH2O(20)+CH3(19) 4.420000e+13 0.000 0.000

252.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+6.1	+7.0	+7.5

Arrhenius(A=(1.133e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7530,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -3.45
S298 (cal/mol*K) = 7.10
G298 (kcal/mol) = -5.57

! Library reaction: FFCM1(-) ! Flux pairs: C2H6(31), C2H5(32); H(8), H2(10); H(8)+C2H6(31)=H2(10)+C2H5(32) 1.133000e+08 1.900 7.530

253.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+6.4	+7.3	+7.9

Arrhenius(A=(176300,'cm^3/(mol*s)'), n=2.8, Ea=(5803,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -2.05
S298 (cal/mol*K) = 8.76
G298 (kcal/mol) = -4.66

! Library reaction: FFCM1(-) ! Flux pairs: C2H6(31), C2H5(32); O(9), OH(2); O(9)+C2H6(31)=OH(2)+C2H5(32) 1.763000e+05 2.800 5.803

254.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.8	+7.2	+7.5

Arrhenius(A=(9.463e+06,'cm^3/(mol*s)'), n=2, Ea=(994,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -18.01
S298 (cal/mol*K) = 4.42
G298 (kcal/mol) = -19.33

! Library reaction: FFCM1(-) ! Flux pairs: C2H6(31), C2H5(32); OH(2), H2O(5); OH(2)+C2H6(31)=H2O(5)+C2H5(32) 9.463000e+06 2.000 0.994

257.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.6	+4.1	+5.7	+6.5

MultiArrhenius(arrhenius=[Arrhenius(A=(5.6e+10,'cm^3/(mol*s)'), n=0, Ea=(9420,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.299e+14,'cm^3/(mol*s)'), n=0, Ea=(22260,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -4.22
S298 (cal/mol*K) = 1.40
G298 (kcal/mol) = -4.64

! Library reaction: FFCM1(-) CH3(19)+C2H6(31)=CH4(3)+C2H5(32) 5.600000e+10 0.000 9.420 DUPLICATE ! Library reaction: FFCM1(-) CH3(19)+C2H6(31)=CH4(3)+C2H5(32) 8.299000e+14 0.000 22.260 DUPLICATE

258.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.9	-3.4	+0.6	+2.7

Arrhenius(A=(729000,'cm^3/(mol*s)'), n=2.5, Ea=(49160,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 51.59
S298 (cal/mol*K) = 9.02
G298 (kcal/mol) = 48.90

! Library reaction: FFCM1(-) ! Flux pairs: C2H6(31), C2H5(32); O2(4), HO2(13); O2(4)+C2H6(31)=HO2(13)+C2H5(32) 7.290000e+05 2.500 49.160

5639.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -58.66
S298 (cal/mol*K) = -16.66
G298 (kcal/mol) = -53.70

! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); C2H5(32), C2H6(31); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+S(140)=C2H6(31)+2-BTP(1) 9.999990e+11 0.000 0.000

5641.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+5.8	+5.8	+5.8

H298 (kcal/mol) = -59.24
S298 (cal/mol*K) = -8.88
G298 (kcal/mol) = -56.59

! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); C2H5(32), C2H6(31); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 C2H5(32)+S(127)=C2H6(31)+CF3CCH(84) 6.666660e+11 0.000 0.000

5652.

⇔

PDepNetwork #341

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-27.7	-6.1	+0.5	+3.4
log₁₀(k(10 bar)/[mole,m,s])	-27.5	-5.6	+1.2	+4.2

Chebyshev(coeffs=[[-25.4943,0.974163,-0.246652,0.0233815],[31.4453,0.643578,0.0594486,-0.0577199],[-0.571003,0.226787,0.0786256,-0.00798499],[-0.281817,0.0643867,0.0404582,0.00888765],[-0.13492,0.00640329,0.0135228,0.00816267],[-0.0616636,-0.00744911,0.00149094,0.0039273]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 100.75
S298 (cal/mol*K) = 30.71
G298 (kcal/mol) = 91.60

! PDep reaction: PDepNetwork #341 ! Flux pairs: C2H6(31), H(8); C2H6(31), C2H5(32); C2H6(31)(+M)=H(8)+C2H5(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.549e+01 9.742e-01 -2.467e-01 2.338e-02 / CHEB/ 3.145e+01 6.436e-01 5.945e-02 -5.772e-02 / CHEB/ -5.710e-01 2.268e-01 7.863e-02 -7.985e-03 / CHEB/ -2.818e-01 6.439e-02 4.046e-02 8.888e-03 / CHEB/ -1.349e-01 6.403e-03 1.352e-02 8.163e-03 / CHEB/ -6.166e-02 -7.449e-03 1.491e-03 3.927e-03 /

5838.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.7	+7.8	+7.9

Arrhenius(A=(4.4e+08,'cm^3/(mol*s)'), n=1.49, Ea=(-2810,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3186 C2H5-2 + BrH <=> C2H6-2 + Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4BrCFNOS->O_4BrCFNS-u0_4BrCFNS->C_1CNO->C_3BrHNO->Br] family: H_Abstraction""")

H298 (kcal/mol) = -13.35
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = -10.68

! Template reaction: H_Abstraction ! Flux pairs: C2H5(32), C2H6(31); HBR(92), BR(90); ! Matched reaction 3186 C2H5-2 + BrH <=> C2H6-2 + Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_4BrCFNS->C_1CNO->C_3BrHNO->Br] ! family: H_Abstraction HBR(92)+C2H5(32)=BR(90)+C2H6(31) 4.400000e+08 1.490 -2.810

5839.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+5.5	+6.7	+7.5

Arrhenius(A=(4.64929e-10,'m^3/(mol*s)'), n=5.22139, Ea=(16.3621,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_N-7R!H->F_N-7BrCClO->O_7BrCCl->C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_N-7R!H->F_N-7BrCClO->O_7BrCCl->C Multiplied by reaction path degeneracy 6.0""")

H298 (kcal/mol) = -5.07
S298 (cal/mol*K) = 2.08
G298 (kcal/mol) = -5.69

! Template reaction: H_Abstraction ! Flux pairs: C2H6(31), C2H5(32); CF3(45), CHF3(42); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_E ! xt-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_N-7R!H->F_N-7BrCClO->O_7BrCCl->C ! Multiplied by reaction path degeneracy 6.0 CF3(45)+C2H6(31)=CHF3(42)+C2H5(32) 4.649286e-04 5.221 3.911

5847.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.2	+3.5	+5.0	+5.9

Arrhenius(A=(0.00120598,'cm^3/(mol*s)'), n=4.79032, Ea=(36.5156,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.06602, dn = +|- 0.0953326, dEa = +|- 0.518796 kJ/molMatched reaction 3381 CH2Br-2 + C2H6 <=> CH3Br-2 + C2H5 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C] family: H_Abstraction""")

H298 (kcal/mol) = 0.58
S298 (cal/mol*K) = -1.30
G298 (kcal/mol) = 0.97

! Template reaction: H_Abstraction ! Flux pairs: C2H6(31), C2H5(32); CH2Br(453), CBr(461); ! Fitted to 50 data points; dA = *|/ 2.06602, dn = +|- 0.0953326, dEa = +|- 0.518796 kJ/molMatched reaction 3381 CH2Br-2 + C2H6 <=> CH3Br-2 + C2H5 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi ! ->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C] ! family: H_Abstraction CH2Br(453)+C2H6(31)=CBr(461)+C2H5(32) 1.205980e-03 4.790 8.727

7262.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+4.3	+5.3	+6.0

Arrhenius(A=(1.67606e-09,'m^3/(mol*s)'), n=4.59267, Ea=(13.6922,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5234210956063029, var=3.322447063268664, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_N-5BrCO->O_N-Sp-5BrBrBrCCCHN=1BrBrBrBrCCCCHHNN_N-5BrC->Br',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_N-5BrCO->O_N-Sp-5BrBrBrCCCHN=1BrBrBrBrCCCCHHNN_N-5BrC->Br Multiplied by reaction path degeneracy 6.0""")

H298 (kcal/mol) = -9.99
S298 (cal/mol*K) = 1.14
G298 (kcal/mol) = -10.33

! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); C2H6(31), C2H5(32); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_N-5BrCO->O_N- ! Sp-5BrBrBrCCCHN=1BrBrBrBrCCCCHHNN_N-5BrC->Br ! Multiplied by reaction path degeneracy 6.0 C2H6(31)+S(130)=C2H5(32)+2-BTP(1) 1.676058e-03 4.593 3.273

135.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.6	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(-397,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -59.94
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -57.44

! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), C2H4(30); CH(7), H(8); CH(7)+CH4(3)=H(8)+C2H4(30) 3.000000e+13 0.000 -0.397

239.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+3.8	+4.3	+4.6

Arrhenius(A=(178000,'cm^3/(mol*s)'), n=1.68, Ea=(2060,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -12.44
S298 (cal/mol*K) = 2.27
G298 (kcal/mol) = -13.12

! Library reaction: FFCM1(-) ! Flux pairs: C2H4(30), CH2O(20); OH(2), CH3(19); OH(2)+C2H4(30)=CH2O(20)+CH3(19) 1.780000e+05 1.680 2.060

244.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -68.16
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -67.62

! Library reaction: FFCM1(-) ! Flux pairs: C2H5(32), C2H4(30); H(8), H2(10); H(8)+C2H5(32)=H2(10)+C2H4(30) 1.810000e+12 0.000 0.000

247.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(2.94e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -66.76
S298 (cal/mol*K) = -0.19
G298 (kcal/mol) = -66.71

! Library reaction: FFCM1(-) ! Flux pairs: C2H5(32), C2H4(30); O(9), OH(2); O(9)+C2H5(32)=OH(2)+C2H4(30) 2.940000e+13 0.000 0.000

248.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.9	+4.8	+4.9	+4.9

Arrhenius(A=(1.355e+07,'cm^3/(mol*s)'), n=1.09, Ea=(-1975,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -13.12
S298 (cal/mol*K) = 0.08
G298 (kcal/mol) = -13.14

! Library reaction: FFCM1(-) ! Flux pairs: C2H5(32), C2H4(30); O2(4), HO2(13); O2(4)+C2H5(32)=HO2(13)+C2H4(30) 1.355000e+07 1.090 -1.975

249.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -68.94
S298 (cal/mol*K) = -7.55
G298 (kcal/mol) = -66.69

! Library reaction: FFCM1(-) ! Flux pairs: C2H5(32), C2H4(30); CH3(19), CH4(3); CH3(19)+C2H5(32)=CH4(3)+C2H4(30) 9.000000e+11 0.000 0.000

255.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.1	+8.1	+8.1	+8.1

Arrhenius(A=(1.077e+14,'cm^3/(mol*s)'), n=0, Ea=(-262,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -74.75
S298 (cal/mol*K) = 0.26
G298 (kcal/mol) = -74.83

! Library reaction: FFCM1(-) ! Flux pairs: C2H6(31), C2H4(30); CH(7), CH3(19); CH(7)+C2H6(31)=CH3(19)+C2H4(30) 1.077000e+14 0.000 -0.262

7276.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.9	+6.9	+6.9

Arrhenius(A=(7.11e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 229 C2H5 + Br <=> BrH + C2H4 in Disproportionation/training This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_2R!H->C_N-4BrO->O] family: Disproportionation""")

H298 (kcal/mol) = -51.36
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -51.36

! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H4(30); BR(90), HBR(92); ! Matched reaction 229 C2H5 + Br <=> BrH + C2H4 in Disproportionation/training ! This reaction matched rate rule ! [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_2R!H->C_N-4BrO->O] ! family: Disproportionation BR(90)+C2H5(32)=HBR(92)+C2H4(30) 7.110000e+12 0.000 0.000

10249.

⇔

PDepNetwork #592

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.4	+6.6	+6.2	+5.8
log₁₀(k(10 bar)/[mole,m,s])	+6.4	+6.9	+6.8	+6.5

Chebyshev(coeffs=[[11.9951,0.612617,-0.105716,0.0100561],[0.061608,0.765491,-0.0418931,-0.0192726],[-0.397676,0.302847,0.0380646,-0.0113621],[-0.201036,0.0759974,0.0294193,0.00221842],[-0.0727111,-0.000417111,0.00911861,0.00391322],[-0.0134125,-0.0137003,-0.000690207,0.00140093]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -36.04
S298 (cal/mol*K) = -21.76
G298 (kcal/mol) = -29.56

! PDep reaction: PDepNetwork #592 ! Flux pairs: H(8), C2H5(32); C2H4(30), C2H5(32); H(8)+C2H4(30)(+M)=C2H5(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.200e+01 6.126e-01 -1.057e-01 1.006e-02 / CHEB/ 6.161e-02 7.655e-01 -4.189e-02 -1.927e-02 / CHEB/ -3.977e-01 3.028e-01 3.806e-02 -1.136e-02 / CHEB/ -2.010e-01 7.600e-02 2.942e-02 2.218e-03 / CHEB/ -7.271e-02 -4.171e-04 9.119e-03 3.913e-03 / CHEB/ -1.341e-02 -1.370e-02 -6.902e-04 1.401e-03 /

7330.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.4	+6.3

Arrhenius(A=(4.56e+08,'m^3/(mol*s)'), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -74.70
S298 (cal/mol*K) = -7.81
G298 (kcal/mol) = -72.37

! Template reaction: Disproportionation ! Flux pairs: S(130), C2H4(30); C2H5(32), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+S(130)=C2H4(30)+2-BTP(1) 4.560000e+14 -0.700 0.000

7337.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 13 HO + C2H5 <=> H2O + C2H4 in Disproportionation/training This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_2R!H->C_4BrO->O] family: Disproportionation""")

H298 (kcal/mol) = -82.72
S298 (cal/mol*K) = -4.53
G298 (kcal/mol) = -81.37

! Template reaction: Disproportionation ! Flux pairs: OH(2), H2O(5); C2H5(32), C2H4(30); ! Matched reaction 13 HO + C2H5 <=> H2O + C2H4 in Disproportionation/training ! This reaction matched rate rule ! [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_2R!H->C_4BrO->O] ! family: Disproportionation OH(2)+C2H5(32)=H2O(5)+C2H4(30) 7.230000e+13 0.000 0.000

7359.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+7.0	+7.3	+7.5

Arrhenius(A=(166.873,'m^3/(mol*s)'), n=1.58893, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4843080269762434, var=5.408187660459464, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -69.78
S298 (cal/mol*K) = -6.87
G298 (kcal/mol) = -67.73

! Template reaction: Disproportionation ! Flux pairs: CF3(45), CHF3(42); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O ! Multiplied by reaction path degeneracy 3.0 CF3(45)+C2H5(32)=CHF3(42)+C2H4(30) 1.668729e+08 1.589 0.000

7361.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.8	+7.1	+7.3

Arrhenius(A=(419.085,'m^3/(mol*s)'), n=1.40572, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.17478680106162892, var=0.10975835600589888, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -64.13
S298 (cal/mol*K) = -10.25
G298 (kcal/mol) = -61.07

! Template reaction: Disproportionation ! Flux pairs: CH2Br(453), CBr(461); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S ! Multiplied by reaction path degeneracy 3.0 CH2Br(453)+C2H5(32)=CBr(461)+C2H4(30) 4.190850e+08 1.406 0.000

7367.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 6 C2H5-2 + C2H5 <=> C2H6 + C2H4 in Disproportionation/training This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS_1CNS->C] family: Disproportionation""")

H298 (kcal/mol) = -64.71
S298 (cal/mol*K) = -8.94
G298 (kcal/mol) = -62.05

! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H6(31); C2H5(32), C2H4(30); ! Matched reaction 6 C2H5-2 + C2H5 <=> C2H6 + C2H4 in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS_1CNS->C] ! family: Disproportionation C2H5(32)+C2H5(32)=C2H4(30)+C2H6(31) 6.900000e+13 -0.350 0.000

7392.

⇔

PDepNetwork #454

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-20.3	-6.0	-1.1	+1.4
log₁₀(k(10 bar)/[mole,m,s])	-20.3	-6.0	-1.1	+1.4

Chebyshev(coeffs=[[-12.2057,-0.0197406,-0.013582,-0.00739652],[20.8522,0.0146343,0.010005,0.00538986],[0.187884,0.000621096,0.000459911,0.000280413],[0.0338542,0.000185354,0.000129811,7.28196e-05],[0.00386086,8.05355e-05,5.62622e-05,3.14259e-05],[-0.00316069,5.51539e-05,3.83404e-05,2.12424e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #454 ! Flux pairs: 2-BTP(1), S(164); C2H4(30), C2H4(30); C2H4(30)+2-BTP(1)(+M)=C2H4(30)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.221e+01 -1.974e-02 -1.358e-02 -7.397e-03 / CHEB/ 2.085e+01 1.463e-02 1.000e-02 5.390e-03 / CHEB/ 1.879e-01 6.211e-04 4.599e-04 2.804e-04 / CHEB/ 3.385e-02 1.854e-04 1.298e-04 7.282e-05 / CHEB/ 3.861e-03 8.054e-05 5.626e-05 3.143e-05 / CHEB/ -3.161e-03 5.515e-05 3.834e-05 2.124e-05 / DUPLICATE

7432.

⇔

PDepNetwork #453

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-21.5	-6.7	-1.6	+1.1
log₁₀(k(10 bar)/[mole,m,s])	-21.5	-6.7	-1.6	+1.1

Chebyshev(coeffs=[[-13.2834,-0.0237731,-0.0163298,-0.00886846],[21.576,0.0154993,0.0105562,0.00564971],[0.284999,0.00057419,0.000432416,0.00026978],[0.0657238,0.000419918,0.000289839,0.000158725],[0.0151121,0.000223541,0.00015502,8.55423e-05],[0.00149838,0.000119419,8.28628e-05,4.57707e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #453 ! Flux pairs: 2-BTP(1), S(164); C2H4(30), C2H4(30); C2H4(30)+2-BTP(1)(+M)=C2H4(30)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.328e+01 -2.377e-02 -1.633e-02 -8.868e-03 / CHEB/ 2.158e+01 1.550e-02 1.056e-02 5.650e-03 / CHEB/ 2.850e-01 5.742e-04 4.324e-04 2.698e-04 / CHEB/ 6.572e-02 4.199e-04 2.898e-04 1.587e-04 / CHEB/ 1.511e-02 2.235e-04 1.550e-04 8.554e-05 / CHEB/ 1.498e-03 1.194e-04 8.286e-05 4.577e-05 / DUPLICATE

7688.

⇔

PDepNetwork #470

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-1.9	+2.2	+3.7	+4.6
log₁₀(k(10 bar)/[mole,m,s])	-1.9	+2.2	+3.7	+4.6

Chebyshev(coeffs=[[4.88477,-0.0226662,-0.0155793,-0.00846997],[5.8521,0.014788,0.0100819,0.00540529],[0.280526,0.00047798,0.000362983,0.000229009],[0.0852261,0.00031518,0.000217702,0.000119367],[0.0278345,0.000146509,0.000101778,5.63251e-05],[0.00902273,7.33462e-05,5.09417e-05,2.81826e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #470 ! Flux pairs: C2H4(30), C2H4(30); O2(157), O2(4); O2(157)+C2H4(30)(+M)=O2(4)+C2H4(30)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.885e+00 -2.267e-02 -1.558e-02 -8.470e-03 / CHEB/ 5.852e+00 1.479e-02 1.008e-02 5.405e-03 / CHEB/ 2.805e-01 4.780e-04 3.630e-04 2.290e-04 / CHEB/ 8.523e-02 3.152e-04 2.177e-04 1.194e-04 / CHEB/ 2.783e-02 1.465e-04 1.018e-04 5.633e-05 / CHEB/ 9.023e-03 7.335e-05 5.094e-05 2.818e-05 /

7863.

⇔

PDepNetwork #360

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-16.6	-4.0	+0.1	+2.1
log₁₀(k(10 bar)/[mole,m,s])	-17.1	-4.3	-0.1	+2.0

Chebyshev(coeffs=[[-9.3153,-0.691132,-0.253855,-0.0220335],[18.653,0.533131,0.122652,-0.0386661],[-0.0907038,0.0460136,0.0632741,0.0251786],[-0.0194411,0.0507221,0.0233475,0.0096464],[-0.000835806,0.0390774,0.015905,0.00274858],[-0.0188194,-0.00562332,0.00292582,0.00419105]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = 10.30
G298 (kcal/mol) = 54.60

! PDep reaction: PDepNetwork #360 ! Flux pairs: S(161), S(200); CF3O2(404), CF3O2(404); CF3O2(404)+S(161)(+M)=CF3O2(404)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.315e+00 -6.911e-01 -2.539e-01 -2.203e-02 / CHEB/ 1.865e+01 5.331e-01 1.227e-01 -3.867e-02 / CHEB/ -9.070e-02 4.601e-02 6.327e-02 2.518e-02 / CHEB/ -1.944e-02 5.072e-02 2.335e-02 9.646e-03 / CHEB/ -8.358e-04 3.908e-02 1.591e-02 2.749e-03 / CHEB/ -1.882e-02 -5.623e-03 2.926e-03 4.191e-03 /

7883.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.9	+7.2	+7.5

H298 (kcal/mol) = -62.19
S298 (cal/mol*K) = -4.49
G298 (kcal/mol) = -60.85

! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+S(164)=C2H4(30)+S(140) 4.636680e+07 1.757 0.000

5050.

⇔

PDepNetwork #46

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-3.1	+2.0	+3.7	+4.4
log₁₀(k(10 bar)/[mole,m,s])	-4.1	+1.4	+3.4	+4.3

Chebyshev(coeffs=[[3.88478,-1.42307,-0.0944433,-0.00341468],[6.62168,0.898758,-0.109497,-0.0187371],[0.384923,0.39541,0.0190699,-0.0252951],[-0.077773,0.0385926,0.0647935,-0.00843398],[-0.0230097,-0.0620977,0.035119,0.00906347],[0.0288261,-0.0291056,0.000495796,0.0097723]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 7.79
S298 (cal/mol*K) = -10.24
G298 (kcal/mol) = 10.84

! PDep reaction: PDepNetwork #46 ! Flux pairs: 2-BTP(1), S(1503); CH3(19), H(8); CH3(19)+2-BTP(1)(+M)=H(8)+S(1503)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.885e+00 -1.423e+00 -9.444e-02 -3.415e-03 / CHEB/ 6.622e+00 8.988e-01 -1.095e-01 -1.874e-02 / CHEB/ 3.849e-01 3.954e-01 1.907e-02 -2.530e-02 / CHEB/ -7.777e-02 3.859e-02 6.479e-02 -8.434e-03 / CHEB/ -2.301e-02 -6.210e-02 3.512e-02 9.063e-03 / CHEB/ 2.883e-02 -2.911e-02 4.958e-04 9.772e-03 /

5362.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.0	+4.0	+4.3	+4.5

Arrhenius(A=(1.15537e+06,'m^3/(mol*s)'), n=-0.320302, Ea=(20.8137,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.11701209588070298, var=0.292066247257673, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-1C-R_6R!H->C_Sp-6C-1C',), comment="""Estimated from node Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-1C-R_6R!H->C_Sp-6C-1C Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -10.88
S298 (cal/mol*K) = -3.10
G298 (kcal/mol) = -9.96

! Template reaction: Disproportionation ! Flux pairs: S(463), S(1503); O2(4), HO2(13); ! Estimated from node Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-1C-R_6R!H->C_Sp-6C-1C ! Multiplied by reaction path degeneracy 4.0 O2(4)+S(463)=HO2(13)+S(1503) 1.155372e+12 -0.320 4.975

5375.

⇔

PDepNetwork #307

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-5.5	+3.5	+6.2	+7.4
log₁₀(k(10 bar)/[mole,m,s])	-5.5	+3.7	+6.7	+8.0

Chebyshev(coeffs=[[-4.49707,0.427147,-0.0793742,-0.00196658],[12.7571,0.718255,-0.114994,-0.01044],[-0.203436,0.417386,-0.0287685,-0.0182807],[-0.144229,0.146643,0.0283148,-0.0145261],[-0.0489839,0.00927283,0.0345611,-0.00359618],[-0.0101098,-0.0177214,0.0157425,0.00332135]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 38.28
S298 (cal/mol*K) = 18.59
G298 (kcal/mol) = 32.74

! PDep reaction: PDepNetwork #307 ! Flux pairs: S(463), H(8); S(463), S(1503); S(463)(+M)=H(8)+S(1503)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.497e+00 4.271e-01 -7.937e-02 -1.967e-03 / CHEB/ 1.276e+01 7.183e-01 -1.150e-01 -1.044e-02 / CHEB/ -2.034e-01 4.174e-01 -2.877e-02 -1.828e-02 / CHEB/ -1.442e-01 1.466e-01 2.831e-02 -1.453e-02 / CHEB/ -4.898e-02 9.273e-03 3.456e-02 -3.596e-03 / CHEB/ -1.011e-02 -1.772e-02 1.574e-02 3.321e-03 /

5418.

⇔

PDepNetwork #308

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+0.1	+1.3	+2.1	+2.6
log₁₀(k(10 bar)/[mole,m,s])	-0.1	+1.3	+2.1	+2.6

Chebyshev(coeffs=[[6.24883,-0.445225,-0.128844,-0.0100214],[2.26759,0.629525,0.156995,-0.000832432],[0.19899,-0.179674,-0.00575558,0.020259],[0.136178,-0.0341007,-0.0331317,-0.00839805],[0.0727987,0.0307351,0.00671296,-0.00379957],[0.020506,0.00432144,0.00661095,0.00270157]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -10.88
S298 (cal/mol*K) = -3.10
G298 (kcal/mol) = -9.96

! PDep reaction: PDepNetwork #308 ! Flux pairs: S(463), S(1503); O2(4), HO2(13); O2(4)+S(463)(+M)=HO2(13)+S(1503)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.249e+00 -4.452e-01 -1.288e-01 -1.002e-02 / CHEB/ 2.268e+00 6.295e-01 1.570e-01 -8.324e-04 / CHEB/ 1.990e-01 -1.797e-01 -5.756e-03 2.026e-02 / CHEB/ 1.362e-01 -3.410e-02 -3.313e-02 -8.398e-03 / CHEB/ 7.280e-02 3.074e-02 6.713e-03 -3.800e-03 / CHEB/ 2.051e-02 4.321e-03 6.611e-03 2.702e-03 /

8658.

⇔

PDepNetwork #526

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-4.9	-3.2	-2.5	-2.0
log₁₀(k(10 bar)/[mole,m,s])	-4.3	-2.2	-1.5	-1.0

Chebyshev(coeffs=[[1.01115,1.27688,-0.125747,0.00283198],[3.21545,0.894444,0.109317,-0.0200746],[-0.128163,-0.0835093,0.0519831,0.0188749],[0.123603,-0.105322,-0.0274153,0.00449958],[0.0436876,0.00320061,-0.012971,-0.00520558],[-0.010024,0.0146266,0.00291091,-0.00162966]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -16.70
S298 (cal/mol*K) = -42.55
G298 (kcal/mol) = -4.02

! PDep reaction: PDepNetwork #526 ! Flux pairs: HO2(13), S(1576); S(1503), S(1576); HO2(13)+S(1503)(+M)=S(1576)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.011e+00 1.277e+00 -1.257e-01 2.832e-03 / CHEB/ 3.215e+00 8.944e-01 1.093e-01 -2.007e-02 / CHEB/ -1.282e-01 -8.351e-02 5.198e-02 1.887e-02 / CHEB/ 1.236e-01 -1.053e-01 -2.742e-02 4.500e-03 / CHEB/ 4.369e-02 3.201e-03 -1.297e-02 -5.206e-03 / CHEB/ -1.002e-02 1.463e-02 2.911e-03 -1.630e-03 /

5956.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+6.3	+6.8	+7.0

Arrhenius(A=(246918,'m^3/(mol*s)'), n=0.637833, Ea=(18.7977,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.04646443070779681, var=0.35179651879216745, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -49.12
S298 (cal/mol*K) = -3.17
G298 (kcal/mol) = -48.18

! Template reaction: Disproportionation ! Flux pairs: S(463), S(1503); BR(90), HBR(92); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN ! Multiplied by reaction path degeneracy 2.0 BR(90)+S(463)=HBR(92)+S(1503) 2.469180e+11 0.638 4.493

6029.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.3	+6.2	+6.2

Arrhenius(A=(1.66409e+07,'m^3/(mol*s)'), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=4.305460834090209e-17, var=0.8378904353806397, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->C_Ext-1R!H-R_4C-u1_Sp-2R!H-1R!H_5R!H->C_Sp-5C-1R!H',), comment="""Estimated from node Root_4R->C_Ext-1R!H-R_4C-u1_Sp-2R!H-1R!H_5R!H->C_Sp-5C-1R!H Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -66.69
S298 (cal/mol*K) = -10.72
G298 (kcal/mol) = -63.50

! Template reaction: Disproportionation ! Flux pairs: S(463), S(1503); CH3(19), CH4(3); ! Estimated from node Root_4R->C_Ext-1R!H-R_4C-u1_Sp-2R!H-1R!H_5R!H->C_Sp-5C-1R!H ! Multiplied by reaction path degeneracy 2.0 CH3(19)+S(463)=CH4(3)+S(1503) 1.664092e+13 -0.320 0.000

7931.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.4

Arrhenius(A=(2.42e+06,'m^3/(mol*s)'), n=-1.85831e-08, Ea=(1.05958,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N-Sp-5CF-4C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N-Sp-5CF-4C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -72.46
S298 (cal/mol*K) = -10.98
G298 (kcal/mol) = -69.19

! Template reaction: Disproportionation ! Flux pairs: S(130), S(1503); S(463), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N- ! Sp-5CF-4C ! Multiplied by reaction path degeneracy 2.0 S(130)+S(463)=2-BTP(1)+S(1503) 2.420000e+12 -0.000 0.253

7956.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.2	+7.4	+7.5

Arrhenius(A=(2.1924e+06,'m^3/(mol*s)'), n=0.397836, Ea=(6.2616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.02939409830442325, var=0.1724814742321302, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -80.48
S298 (cal/mol*K) = -7.70
G298 (kcal/mol) = -78.18

! Template reaction: Disproportionation ! Flux pairs: OH(2), H2O(5); S(463), S(1503); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R ! Multiplied by reaction path degeneracy 2.0 OH(2)+S(463)=H2O(5)+S(1503) 2.192400e+12 0.398 1.497

7981.

⇔

PDepNetwork #482

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-27.6	-6.4	-0.3	+2.4
log₁₀(k(10 bar)/[mole,m,s])	-27.6	-5.9	+0.5	+3.3

Chebyshev(coeffs=[[-25.7377,0.764227,-0.141684,0.0134392],[31.0181,0.914482,-0.0414096,-0.0420887],[-0.957744,0.280979,0.0668431,-0.0246376],[-0.412148,-0.0178579,0.041126,0.00515488],[-0.1131,-0.0742803,-0.00216918,0.00986621],[0.00571668,-0.0466163,-0.0166527,0.00256353]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 102.95
S298 (cal/mol*K) = 39.81
G298 (kcal/mol) = 91.09

! PDep reaction: PDepNetwork #482 ! Flux pairs: S(1503), CH3(19); S(1503), S(130); S(1503)(+M)=CH3(19)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.574e+01 7.642e-01 -1.417e-01 1.344e-02 / CHEB/ 3.102e+01 9.145e-01 -4.141e-02 -4.209e-02 / CHEB/ -9.577e-01 2.810e-01 6.684e-02 -2.464e-02 / CHEB/ -4.121e-01 -1.786e-02 4.113e-02 5.155e-03 / CHEB/ -1.131e-01 -7.428e-02 -2.169e-03 9.866e-03 / CHEB/ 5.717e-03 -4.662e-02 -1.665e-02 2.564e-03 /

8049.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.3	+6.4	+6.4

Arrhenius(A=(52448,'m^3/(mol*s)'), n=0.520794, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2289724588916703, var=0.21444319771196263, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -61.89
S298 (cal/mol*K) = -13.42
G298 (kcal/mol) = -57.89

! Template reaction: Disproportionation ! Flux pairs: CH2Br(453), CBr(461); S(463), S(1503); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C ! Multiplied by reaction path degeneracy 2.0 CH2Br(453)+S(463)=CBr(461)+S(1503) 5.244800e+10 0.521 0.000

8150.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.8	+6.8	+6.8

Arrhenius(A=(6e+06,'m^3/(mol*s)'), n=-4.11946e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-4C-R_Ext-2R!H-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-4C-R_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -67.54
S298 (cal/mol*K) = -10.04
G298 (kcal/mol) = -64.54

! Template reaction: Disproportionation ! Flux pairs: CF3(45), CHF3(42); S(463), S(1503); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-4C-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 CF3(45)+S(463)=CHF3(42)+S(1503) 6.000000e+12 -0.000 0.000

8185.

⇔

PDepNetwork #490

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.1	+4.2	+5.1	+5.7
log₁₀(k(10 bar)/[mole,m,s])	+2.0	+4.2	+5.1	+5.7

Chebyshev(coeffs=[[8.55804,-0.0271708,-0.0186251,-0.0100796],[3.06802,0.0180673,0.0122647,0.00652653],[0.287989,0.000558666,0.000435226,0.000283632],[0.0859427,0.000396792,0.000273578,0.000149566],[0.0269893,0.000202926,0.000140758,7.77034e-05],[0.00797999,0.000103127,7.16221e-05,3.96199e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #490 ! Flux pairs: S(1503), S(1503); O2(157), O2(4); O2(157)+S(1503)(+M)=O2(4)+S(1503)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.558e+00 -2.717e-02 -1.863e-02 -1.008e-02 / CHEB/ 3.068e+00 1.807e-02 1.226e-02 6.527e-03 / CHEB/ 2.880e-01 5.587e-04 4.352e-04 2.836e-04 / CHEB/ 8.594e-02 3.968e-04 2.736e-04 1.496e-04 / CHEB/ 2.699e-02 2.029e-04 1.408e-04 7.770e-05 / CHEB/ 7.980e-03 1.031e-04 7.162e-05 3.962e-05 / DUPLICATE

8225.

⇔

PDepNetwork #489

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+1.6	+4.2	+5.0	+5.3
log₁₀(k(10 bar)/[mole,m,s])	+1.6	+4.2	+5.0	+5.3

Chebyshev(coeffs=[[7.80778,-0.021271,-0.0146091,-0.00793213],[3.85645,0.0164041,0.011175,0.00598324],[-0.168316,-0.00197211,-0.001306,-0.000664529],[-0.0406491,-0.000515247,-0.000359726,-0.000200656],[-0.0228337,0.000123668,8.40549e-05,4.48193e-05],[-0.0176891,0.000234716,0.000161829,8.84401e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #489 ! Flux pairs: S(1503), S(1503); O2(157), O2(4); O2(157)+S(1503)(+M)=O2(4)+S(1503)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.808e+00 -2.127e-02 -1.461e-02 -7.932e-03 / CHEB/ 3.856e+00 1.640e-02 1.117e-02 5.983e-03 / CHEB/ -1.683e-01 -1.972e-03 -1.306e-03 -6.645e-04 / CHEB/ -4.065e-02 -5.152e-04 -3.597e-04 -2.007e-04 / CHEB/ -2.283e-02 1.237e-04 8.405e-05 4.482e-05 / CHEB/ -1.769e-02 2.347e-04 1.618e-04 8.844e-05 / DUPLICATE

8337.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.6	+6.6	+6.6

Arrhenius(A=(4e+06,'m^3/(mol*s)'), n=-4.79388e-09, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_N-4BrHO->O_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_N-4BrHO->O_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -65.92
S298 (cal/mol*K) = -5.01
G298 (kcal/mol) = -64.43

! Template reaction: Disproportionation ! Flux pairs: H(8), H2(10); S(463), S(1503); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_N-4BrHO->O_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 H(8)+S(463)=H2(10)+S(1503) 4.000000e+12 -0.000 0.000

11748.

⇔

PDepNetwork #509

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.6	+9.0	+9.5	+9.5
log₁₀(k(10 bar)/[mole,m,s])	+6.8	+9.6	+10.3	+10.4

Chebyshev(coeffs=[[6.25717,0.812245,-0.286779,-0.0389779],[3.77413,1.04029,0.171572,-0.00866309],[-0.465833,0.0620917,0.0210867,0.00314126],[-0.103068,-0.0707764,-0.0117438,-0.003325],[-0.0589742,-0.0116914,-0.00103902,-0.00169585],[-0.0579787,0.0116037,0.00654268,0.00118399]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 1.67
S298 (cal/mol*K) = 22.13
G298 (kcal/mol) = -4.92

! PDep reaction: PDepNetwork #509 ! Flux pairs: S(1397), CF2(43); S(1397), CF3CCH(84); S(1397)(+M)=CF2(43)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.257e+00 8.122e-01 -2.868e-01 -3.898e-02 / CHEB/ 3.774e+00 1.040e+00 1.716e-01 -8.663e-03 / CHEB/ -4.658e-01 6.209e-02 2.109e-02 3.141e-03 / CHEB/ -1.031e-01 -7.078e-02 -1.174e-02 -3.325e-03 / CHEB/ -5.897e-02 -1.169e-02 -1.039e-03 -1.696e-03 / CHEB/ -5.798e-02 1.160e-02 6.543e-03 1.184e-03 /

326.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.9	+6.6	+6.5	+6.3
log₁₀(k(10 bar)/[mole,m,s])	+7.9	+7.6	+7.5	+7.3

ThirdBody(arrheniusLow=Arrhenius(A=(3.6e+17,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = -33.84
S298 (cal/mol*K) = -27.95
G298 (kcal/mol) = -25.51

! Library reaction: halogens_pdep ! Flux pairs: BR(90), CF2BR(96); CF2(43), CF2BR(96); BR(90)+CF2(43)+M=CF2BR(96)+M 3.600e+17 0.000 0.000

8388.

⇔

PDepNetwork #357

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-16.9	-4.1	+0.0	+2.0
log₁₀(k(10 bar)/[mole,m,s])	-17.6	-4.5	-0.1	+1.9

Chebyshev(coeffs=[[-9.53043,-0.805553,-0.262366,-0.00557456],[18.7319,0.550235,0.111643,-0.0423062],[-0.0139294,0.175481,0.082741,0.00730154],[-0.0153542,0.0793455,0.0366926,0.00893552],[-0.0408671,-0.00435501,0.0116911,0.0100492],[-0.0383061,-0.0315457,-0.00362371,0.00671407]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = 10.30
G298 (kcal/mol) = 54.60

! PDep reaction: PDepNetwork #357 ! Flux pairs: S(161), S(200); CH3O2(448), CH3O2(448); CH3O2(448)+S(161)(+M)=CH3O2(448)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.530e+00 -8.056e-01 -2.624e-01 -5.575e-03 / CHEB/ 1.873e+01 5.502e-01 1.116e-01 -4.231e-02 / CHEB/ -1.393e-02 1.755e-01 8.274e-02 7.302e-03 / CHEB/ -1.535e-02 7.935e-02 3.669e-02 8.936e-03 / CHEB/ -4.087e-02 -4.355e-03 1.169e-02 1.005e-02 / CHEB/ -3.831e-02 -3.155e-02 -3.624e-03 6.714e-03 /

8608.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

Arrhenius(A=(3.7394e+06,'m^3/(mol*s)'), n=-0.0316323, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.14888391573539506, var=0.09706161843692944, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Sp-5CF-4C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Sp-5CF-4C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -62.47
S298 (cal/mol*K) = -12.12
G298 (kcal/mol) = -58.86

! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H6(31); S(463), S(1503); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Sp-5CF-4C ! Multiplied by reaction path degeneracy 2.0 C2H5(32)+S(463)=C2H6(31)+S(1503) 3.739400e+12 -0.032 0.000

1182.

⇔

PDepNetwork #30

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-25.8	-4.5	+1.8	+4.4
log₁₀(k(10 bar)/[mole,m,s])	-26.6	-4.7	+1.9	+4.9

Chebyshev(coeffs=[[-23.7089,-0.560547,-0.306103,0.0147134],[30.5192,1.41916,-0.056449,-0.0704625],[-0.580491,0.469551,0.0570021,-0.00598221],[-0.399877,0.121129,0.0413166,0.00583648],[-0.187596,0.0691032,0.0283691,-0.00496556],[-0.0787608,0.0649013,0.0230634,-0.00406657]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 94.18
S298 (cal/mol*K) = 36.08
G298 (kcal/mol) = 83.42

! PDep reaction: PDepNetwork #30 ! Flux pairs: S(362), H(8); S(362), S(445); S(362)(+M)=H(8)+S(445)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.371e+01 -5.605e-01 -3.061e-01 1.471e-02 / CHEB/ 3.052e+01 1.419e+00 -5.645e-02 -7.046e-02 / CHEB/ -5.805e-01 4.696e-01 5.700e-02 -5.982e-03 / CHEB/ -3.999e-01 1.211e-01 4.132e-02 5.836e-03 / CHEB/ -1.876e-01 6.910e-02 2.837e-02 -4.966e-03 / CHEB/ -7.876e-02 6.490e-02 2.306e-02 -4.067e-03 /

1199.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.2	+5.8	+5.5

Arrhenius(A=(8.53062e+13,'m^3/(mol*s)'), n=-2.53648, Ea=(2.24474,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_N-5BrClFINOPSSi-u0_Ext-4C-R_N-6R!H->F',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_N-5BrClFINOPSSi-u0_Ext-4C-R_N-6R!H->F""")

H298 (kcal/mol) = -33.71
S298 (cal/mol*K) = -6.47
G298 (kcal/mol) = -31.78

! Template reaction: H_Abstraction ! Flux pairs: S(445), S(379); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_N-5BrClFINOPSSi-u0_Ext-4C-R_N-6R!H->F HO2(13)+S(445)=O2(4)+S(379) 8.530620e+19 -2.536 0.537

1218.

⇔

PDepNetwork #44

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-21.8	-3.5	+2.2	+4.7
log₁₀(k(10 bar)/[mole,m,s])	-21.8	-3.3	+2.6	+5.3

Chebyshev(coeffs=[[-19.7483,0.488518,-0.0975869,0.000803268],[26.4411,0.607392,-0.0717274,-0.00382808],[-0.443256,0.376287,-0.0363801,-0.005211],[-0.247415,0.170104,0.0162859,-0.0188706],[-0.132078,0.0553109,0.0346374,-0.0110621],[-0.0802601,0.0234667,0.0217396,0.000770246]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 82.88
S298 (cal/mol*K) = 28.16
G298 (kcal/mol) = 74.48

! PDep reaction: PDepNetwork #44 ! Flux pairs: S(379), H(8); S(379), S(445); S(379)(+M)=H(8)+S(445)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.975e+01 4.885e-01 -9.759e-02 8.033e-04 / CHEB/ 2.644e+01 6.074e-01 -7.173e-02 -3.828e-03 / CHEB/ -4.433e-01 3.763e-01 -3.638e-02 -5.211e-03 / CHEB/ -2.474e-01 1.701e-01 1.629e-02 -1.887e-02 / CHEB/ -1.321e-01 5.531e-02 3.464e-02 -1.106e-02 / CHEB/ -8.026e-02 2.347e-02 2.174e-02 7.702e-04 /

1270.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.4	+5.9	+5.9	+5.9

Arrhenius(A=(2.03887e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(19.1409,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -40.78
S298 (cal/mol*K) = -14.11
G298 (kcal/mol) = -36.58

! Template reaction: Disproportionation ! Flux pairs: S(445), S(379); S(140), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 S(140)+S(445)=2-BTP(1)+S(379) 2.038869e+18 -1.804 4.575

2137.

⇔

PDepNetwork #93

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-24.4	-4.1	+1.9	+4.4
log₁₀(k(10 bar)/[mole,m,s])	-25.3	-4.5	+1.8	+4.6

Chebyshev(coeffs=[[-22.3787,-0.881327,-0.481985,-0.0469018],[28.7404,1.41378,-0.0441668,-0.0575973],[-0.397818,0.405353,0.0333428,-0.00556808],[-0.441159,0.113608,0.0381448,0.00547196],[-0.210073,0.108379,0.0447407,-0.0029952],[-0.0577399,0.102532,0.037472,-0.00298595]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 85.11
S298 (cal/mol*K) = 34.86
G298 (kcal/mol) = 74.72

! PDep reaction: PDepNetwork #93 ! Flux pairs: S(380), H(8); S(380), S(445); S(380)(+M)=H(8)+S(445)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.238e+01 -8.813e-01 -4.820e-01 -4.690e-02 / CHEB/ 2.874e+01 1.414e+00 -4.417e-02 -5.760e-02 / CHEB/ -3.978e-01 4.054e-01 3.334e-02 -5.568e-03 / CHEB/ -4.412e-01 1.136e-01 3.814e-02 5.472e-03 / CHEB/ -2.101e-01 1.084e-01 4.474e-02 -2.995e-03 / CHEB/ -5.774e-02 1.025e-01 3.747e-02 -2.986e-03 /

5151.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.3	+5.7	+5.8	+5.7

Arrhenius(A=(1.35925e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(18.6255,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -41.36
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = -39.47

! Template reaction: Disproportionation ! Flux pairs: S(445), S(379); S(127), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 S(127)+S(445)=CF3CCH(84)+S(379) 1.359246e+18 -1.804 4.452

8415.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.0	+9.9	+9.0	+8.0

Arrhenius(A=(1.70966e+49,'m^3/(mol*s)'), n=-11.9525, Ea=(66.2819,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-11.080580175420979, var=301.6099916371658, Tref=1000.0, N=18, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS-R_N-5R!H->O_N-1R-inRing',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS-R_N-5R!H->O_N-1R-inRing Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -4.53
S298 (cal/mol*K) = 6.40
G298 (kcal/mol) = -6.44

! Template reaction: H_Abstraction ! Flux pairs: S(379), S(445); BR(90), HBR(92); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS- ! R_N-5R!H->O_N-1R-inRing ! Multiplied by reaction path degeneracy 2.0 BR(90)+S(379)=HBR(92)+S(445) 1.709660e+55 -11.953 15.842

8443.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+4.0	+5.1	+5.9

Arrhenius(A=(1.67996e-15,'m^3/(mol*s)'), n=6.26068, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=2.015904595221307, var=43.24262781646915, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_Sp-4R!H=1CCHHNNOO_N-4R!H->O_Ext-4BrCClFNS-R_N-1CHNO->N_Ext-5R!H-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_Sp-4R!H=1CCHHNNOO_N-4R!H->O_Ext-4BrCClFNS-R_N-1CHNO->N_Ext-5R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -22.10
S298 (cal/mol*K) = -1.15
G298 (kcal/mol) = -21.76

! Template reaction: H_Abstraction ! Flux pairs: S(379), S(445); CH3(19), CH4(3); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO- ! R_Sp-4R!H=1CCHHNNOO_N-4R!H->O_Ext-4BrCClFNS-R_N-1CHNO->N_Ext-5R!H-R ! Multiplied by reaction path degeneracy 2.0 CH3(19)+S(379)=CH4(3)+S(445) 1.679958e-09 6.261 0.000

8887.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+5.6	+6.4	+6.9

Arrhenius(A=(0.00277842,'m^3/(mol*s)'), n=2.97966, Ea=(14.8351,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07944612242642099, var=2.577358143931082, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N-Sp-6R!H-5BrCO_6R!H->C_N-Sp-5BrCO-1BrBrCCHNO',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N-Sp-6R!H-5BrCO_6R!H->C_N-Sp-5BrCO-1BrBrCCHNO Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -27.87
S298 (cal/mol*K) = -1.41
G298 (kcal/mol) = -27.45

! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); S(379), S(445); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N- ! Sp-6R!H-5BrCO_6R!H->C_N-Sp-5BrCO-1BrBrCCHNO ! Multiplied by reaction path degeneracy 2.0 S(130)+S(379)=2-BTP(1)+S(445) 2.778420e+03 2.980 3.546

8896.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.5	+6.5	+6.5

Arrhenius(A=(7.6844e+07,'m^3/(mol*s)'), n=-0.361029, Ea=(6.33897,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -22.88
S298 (cal/mol*K) = -35.13
G298 (kcal/mol) = -12.41

! Template reaction: R_Recombination ! Flux pairs: S(445), S(2576); O2(4), S(2576); ! Estimated from node ! Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(445)=S(2576) 7.684400e+13 -0.361 1.515

8954.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.9	+6.6	+7.0	+7.1

Arrhenius(A=(3.0795e+16,'m^3/(mol*s)'), n=-2.48171, Ea=(46.4078,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-6.385736963161418, var=198.28764861132697, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS-R_N-5R!H->O_N-1R-inRing_3BrIOS->O_3O-u1_N-Sp-5BrCClFINPSSi-4BrCCClFINNPSSSi_1R->C',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS-R_N-5R!H->O_N-1R-inRing_3BrIOS->O_3O-u1_N-Sp-5BrCClFINPSSi-4BrCCClFINNPSSSi_1R->C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -35.89
S298 (cal/mol*K) = 1.87
G298 (kcal/mol) = -36.44

! Template reaction: H_Abstraction ! Flux pairs: OH(2), H2O(5); S(379), S(445); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS- ! R_N-5R!H->O_N-1R-inRing_3BrIOS->O_3O-u1_N-Sp-5BrCClFINPSSi-4BrCCClFINNPSSSi_1R->C ! Multiplied by reaction path degeneracy 2.0 OH(2)+S(379)=H2O(5)+S(445) 3.079500e+22 -2.482 11.092

9062.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+4.1	+5.1	+5.7

Arrhenius(A=(1.08401e-09,'m^3/(mol*s)'), n=4.50085, Ea=(7.50093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_N-Sp-5BrCClFINPSSi-1C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_N-Sp-5BrCClFINPSSi-1C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -17.30
S298 (cal/mol*K) = -3.85
G298 (kcal/mol) = -16.15

! Template reaction: H_Abstraction ! Flux pairs: CH2Br(453), CBr(461); S(379), S(445); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_N-Sp-5BrCClFINPSSi-1C ! Multiplied by reaction path degeneracy 2.0 CH2Br(453)+S(379)=CBr(461)+S(445) 1.084012e-03 4.501 1.793

9067.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.9	+6.3	+6.9	+7.3

Arrhenius(A=(1.867,'m^3/(mol*s)'), n=2.242, Ea=(13.2035,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_3BrClHINOS->H_N-4CNS->N_N-1R-inRing_Ext-4CS-R_5R!H->C_1R->C_Ext-5C-R',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_3BrClHINOS->H_N-4CNS->N_N-1R-inRing_Ext-4CS-R_5R!H->C_1R->C_Ext-5C-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -21.33
S298 (cal/mol*K) = 4.56
G298 (kcal/mol) = -22.69

! Template reaction: H_Abstraction ! Flux pairs: H(8), H2(10); S(379), S(445); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_3BrClHINOS->H_N-4CNS->N_N-1R-inRing_Ext-4CS- ! R_5R!H->C_1R->C_Ext-5C-R ! Multiplied by reaction path degeneracy 2.0 H(8)+S(379)=H2(10)+S(445) 1.867000e+06 2.242 3.156

32428.

⇔

PDepNetwork #2091

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.2	+5.9	+6.1	+5.9
log₁₀(k(10 bar)/[mole,m,s])	+4.2	+6.0	+6.5	+6.6

Chebyshev(coeffs=[[10.3042,0.379856,-0.0479099,-0.00208449],[1.80003,0.676296,-0.0757512,-0.00580989],[-0.206692,0.47006,-0.0297821,-0.00849731],[-0.236627,0.240209,0.0120701,-0.00828077],[-0.134298,0.0727673,0.028893,-0.00414859],[-0.0533233,-0.00518269,0.0220107,0.00108003]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -46.15
S298 (cal/mol*K) = -36.49
G298 (kcal/mol) = -35.28

! PDep reaction: PDepNetwork #2091 ! Flux pairs: CF3(45), S(445); S(2545), S(445); CF3(45)+S(2545)(+M)=S(445)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.030e+01 3.799e-01 -4.791e-02 -2.084e-03 / CHEB/ 1.800e+00 6.763e-01 -7.575e-02 -5.810e-03 / CHEB/ -2.067e-01 4.701e-01 -2.978e-02 -8.497e-03 / CHEB/ -2.366e-01 2.402e-01 1.207e-02 -8.281e-03 / CHEB/ -1.343e-01 7.277e-02 2.889e-02 -4.149e-03 / CHEB/ -5.332e-02 -5.183e-03 2.201e-02 1.080e-03 /

8932.

⇔

Intra_R_Add_Endocyclic

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+8.9	+10.0	+10.5

Arrhenius(A=(3.47e+11,'s^-1'), n=0.15, Ea=(58.576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS_T;triplebond_intra_H;radadd_intra] for rate rule [R5_SS_T;triplebond_intra_H;radadd_intra_O] Euclidian distance = 1.0 family: Intra_R_Add_Endocyclic""")

H298 (kcal/mol) = -0.55
S298 (cal/mol*K) = -3.18
G298 (kcal/mol) = 0.39

! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(2576), S(2583); ! Estimated using template [R5_SS_T;triplebond_intra_H;radadd_intra] for rate rule [R5_SS_T;triplebond_intra_H;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Endocyclic S(2576)=S(2583) 3.470000e+11 0.150 14.000

10109.

⇔

PDepNetwork #524

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-16.8	-4.0	+0.2	+2.2
log₁₀(k(10 bar)/[mole,m,s])	-17.5	-4.4	+0.0	+2.1

Chebyshev(coeffs=[[-9.37881,-0.787255,-0.274887,-0.0117613],[18.7298,0.465588,0.108724,-0.0347312],[0.0271439,0.202612,0.0752677,-0.000367207],[-0.020689,0.0871576,0.0382654,0.00635296],[-0.0549426,-0.00771963,0.013247,0.0113063],[-0.0424873,-0.0284516,-0.00106856,0.00756312]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = 10.30
G298 (kcal/mol) = 54.60

! PDep reaction: PDepNetwork #524 ! Flux pairs: S(161), S(200); HO2(13), HO2(13); HO2(13)+S(161)(+M)=HO2(13)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.379e+00 -7.873e-01 -2.749e-01 -1.176e-02 / CHEB/ 1.873e+01 4.656e-01 1.087e-01 -3.473e-02 / CHEB/ 2.714e-02 2.026e-01 7.527e-02 -3.672e-04 / CHEB/ -2.069e-02 8.716e-02 3.827e-02 6.353e-03 / CHEB/ -5.494e-02 -7.720e-03 1.325e-02 1.131e-02 / CHEB/ -4.249e-02 -2.845e-02 -1.069e-03 7.563e-03 /

36.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -154.41
S298 (cal/mol*K) = -4.92
G298 (kcal/mol) = -152.94

! Library reaction: FFCM1(-) ! Flux pairs: C(6), CO(15); OH(2), H(8); OH(2)+C(6)=H(8)+CO(15) 5.000000e+13 0.000 0.000

37.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.7	+7.7	+7.8

Arrhenius(A=(6.62e+13,'cm^3/(mol*s)'), n=0, Ea=(636,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -138.08
S298 (cal/mol*K) = 1.09
G298 (kcal/mol) = -138.40

! Library reaction: FFCM1(-) ! Flux pairs: C(6), CO(15); O2(4), O(9); O2(4)+C(6)=O(9)+CO(15) 6.620000e+13 0.000 0.636

39.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.8	+7.8

Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -176.17
S298 (cal/mol*K) = -7.61
G298 (kcal/mol) = -173.90

! Library reaction: FFCM1(-) ! Flux pairs: CH(7), CO(15); O(9), H(8); O(9)+CH(7)=H(8)+CO(15) 5.700000e+13 0.000 0.000

46.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+6.3	+6.6	+6.9

Arrhenius(A=(1.84e+08,'cm^3/(mol*s)'), n=1.43, Ea=(1200,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -159.84
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = -159.36

! Library reaction: FFCM1(-) ! Flux pairs: CH(7), CO(15); O2(4), OH(2); O2(4)+CH(7)=OH(2)+CO(15) 1.840000e+08 1.430 1.200

47.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.5	+6.8	+7.0

Arrhenius(A=(2.789e+08,'cm^3/(mol*s)'), n=1.43, Ea=(1200,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -57.04
S298 (cal/mol*K) = 20.34
G298 (kcal/mol) = -63.10

! Library reaction: FFCM1(-) ! Flux pairs: CH(7), CO(15); O2(4), H(8); O2(4), O(9); O2(4)+CH(7)=O(9)+H(8)+CO(15) 2.789000e+08 1.430 1.200

94.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(2.384e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -68.83
S298 (cal/mol*K) = 21.00
G298 (kcal/mol) = -75.09

! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CO(15); O(9), H(8); O(9), H2(10); O(9)+CH3(19)=H(8)+H2(10)+CO(15) 2.384000e+13 0.000 0.000

177.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+4.8	+5.0	+5.2

Arrhenius(A=(614000,'cm^3/(mol*s)'), n=1.62, Ea=(-731,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -54.65
S298 (cal/mol*K) = 1.59
G298 (kcal/mol) = -55.13

! Library reaction: FFCM1(-) ! Flux pairs: C2H2(23), CO(15); OH(2), CH3(19); OH(2)+C2H2(23)=CO(15)+CH3(19) 6.140000e+05 1.620 -0.731

183.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+6.6	+7.1	+7.4

Arrhenius(A=(7.676e+08,'cm^3/(mol*s)'), n=1.45, Ea=(2780,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -31.74
S298 (cal/mol*K) = 6.06
G298 (kcal/mol) = -33.54

! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(28), CO(15); H(8), CH3(19); H(8)+CH2CO(28)=CO(15)+CH3(19) 7.676000e+08 1.450 2.780

187.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.0	+5.3	+5.4	+5.4

Arrhenius(A=(3.61e+11,'cm^3/(mol*s)'), n=0, Ea=(1351,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -100.36
S298 (cal/mol*K) = 0.90
G298 (kcal/mol) = -100.63

! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(28), CH2O(20); O(9), CO(15); O(9)+CH2CO(28)=CO(15)+CH2O(20) 3.610000e+11 0.000 1.351

4225.

⇔

PDepNetwork #194

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-0.1	+2.9	+4.0	+4.7
log₁₀(k(10 bar)/[mole,m,s])	-0.1	+2.9	+4.0	+4.7

Chebyshev(coeffs=[[6.47632,-0.00674712,-0.00467261,-0.00257267],[4.34752,0.00710111,0.00490798,0.00269329],[0.207997,-0.00178328,-0.00122659,-0.00066765],[0.09774,-0.000390538,-0.000273345,-0.000153143],[0.0410909,0.0003282,0.000226676,0.00012424],[0.0155602,5.41196e-05,3.82139e-05,2.17138e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -21.15
S298 (cal/mol*K) = -1.19
G298 (kcal/mol) = -20.80

! PDep reaction: PDepNetwork #194 ! Flux pairs: CH2CO(28), C2H5(32); CH3(19), CO(15); CH3(19)+CH2CO(28)(+M)=CO(15)+C2H5(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.476e+00 -6.747e-03 -4.673e-03 -2.573e-03 / CHEB/ 4.348e+00 7.101e-03 4.908e-03 2.693e-03 / CHEB/ 2.080e-01 -1.783e-03 -1.227e-03 -6.676e-04 / CHEB/ 9.774e-02 -3.905e-04 -2.733e-04 -1.531e-04 / CHEB/ 4.109e-02 3.282e-04 2.267e-04 1.242e-04 / CHEB/ 1.556e-02 5.412e-05 3.821e-05 2.171e-05 /

4755.

⇔

PDepNetwork #250

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-15.2	-5.8	-2.3	-0.4
log₁₀(k(10 bar)/[mole,m,s])	-15.2	-5.8	-2.3	-0.4

Chebyshev(coeffs=[[-7.5178,-0.003353,-0.00232839,-0.00128778],[13.6275,0.000285103,0.000200552,0.000113271],[0.503605,-3.96987e-05,-2.59655e-05,-1.28979e-05],[0.174288,-0.000564536,-0.000390532,-0.00021463],[0.0583232,-0.000384174,-0.000265695,-0.000145961],[0.0179695,-9.71118e-05,-6.68522e-05,-3.64415e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -14.78
S298 (cal/mol*K) = -5.61
G298 (kcal/mol) = -13.11

! PDep reaction: PDepNetwork #250 ! Flux pairs: CH2CO(28), CH3O2(448); HO2(13), CO(15); HO2(13)+CH2CO(28)(+M)=CO(15)+CH3O2(448)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.518e+00 -3.353e-03 -2.328e-03 -1.288e-03 / CHEB/ 1.363e+01 2.851e-04 2.006e-04 1.133e-04 / CHEB/ 5.036e-01 -3.970e-05 -2.597e-05 -1.290e-05 / CHEB/ 1.743e-01 -5.645e-04 -3.905e-04 -2.146e-04 / CHEB/ 5.832e-02 -3.842e-04 -2.657e-04 -1.460e-04 / CHEB/ 1.797e-02 -9.711e-05 -6.685e-05 -3.644e-05 / DUPLICATE

4981.

⇔

PDepNetwork #248

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-27.4	-11.6	-6.0	-3.1
log₁₀(k(10 bar)/[mole,m,s])	-27.5	-11.6	-6.0	-3.1

Chebyshev(coeffs=[[-19.0854,-0.0105881,-0.00731861,-0.00401668],[23.2582,0.00953916,0.00657107,0.00358574],[0.320713,-0.00189903,-0.00129758,-0.000698342],[0.116341,-0.00107662,-0.000748131,-0.000414226],[0.035513,-0.000142979,-0.000100682,-5.69622e-05],[0.00831301,0.000136494,9.46812e-05,5.22706e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -14.78
S298 (cal/mol*K) = -5.61
G298 (kcal/mol) = -13.11

! PDep reaction: PDepNetwork #248 ! Flux pairs: CH2CO(28), CH3O2(448); HO2(13), CO(15); HO2(13)+CH2CO(28)(+M)=CO(15)+CH3O2(448)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.909e+01 -1.059e-02 -7.319e-03 -4.017e-03 / CHEB/ 2.326e+01 9.539e-03 6.571e-03 3.586e-03 / CHEB/ 3.207e-01 -1.899e-03 -1.298e-03 -6.983e-04 / CHEB/ 1.163e-01 -1.077e-03 -7.481e-04 -4.142e-04 / CHEB/ 3.551e-02 -1.430e-04 -1.007e-04 -5.696e-05 / CHEB/ 8.313e-03 1.365e-04 9.468e-05 5.227e-05 / DUPLICATE

6330.

⇔

PDepNetwork #381

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-18.0	-2.5	+2.3	+4.6
log₁₀(k(10 bar)/[mole,m,s])	-17.9	-2.2	+2.8	+5.1

Chebyshev(coeffs=[[-16.42,0.786185,-0.261821,0.0374102],[22.5722,0.415615,0.00950064,-0.0450742],[-0.289921,0.190468,0.0255159,-0.0169652],[-0.164792,0.0886203,0.0121057,-0.00429511],[-0.0496955,-0.0172309,0.0205574,0.00317312],[-0.0438185,0.0156767,-0.00224051,0.000917615]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -0.22
S298 (cal/mol*K) = 26.15
G298 (kcal/mol) = -8.01

! PDep reaction: PDepNetwork #381 ! Flux pairs: CH2O(20), H2(10); CH2O(20), CO(15); CH2O(20)(+M)=H2(10)+CO(15)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.642e+01 7.862e-01 -2.618e-01 3.741e-02 / CHEB/ 2.257e+01 4.156e-01 9.501e-03 -4.507e-02 / CHEB/ -2.899e-01 1.905e-01 2.552e-02 -1.697e-02 / CHEB/ -1.648e-01 8.862e-02 1.211e-02 -4.295e-03 / CHEB/ -4.970e-02 -1.723e-02 2.056e-02 3.173e-03 / CHEB/ -4.382e-02 1.568e-02 -2.241e-03 9.176e-04 /

7895.

⇔

PDepNetwork #181

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.5	+6.4	+6.7	+6.9
log₁₀(k(10 bar)/[mole,m,s])	+5.4	+6.4	+6.7	+6.9

Chebyshev(coeffs=[[11.544,-0.0438066,-0.0288894,-0.0146025],[1.47454,0.0454219,0.0297582,0.0148542],[-0.00247288,-0.00228516,-0.00133858,-0.000518107],[0.0109465,-0.0014969,-0.00101417,-0.000536691],[0.0134412,0.000692007,0.000436135,0.000202375],[0.00798369,0.000389386,0.000269802,0.000149042]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -1.77
S298 (cal/mol*K) = 8.62
G298 (kcal/mol) = -4.34

! PDep reaction: PDepNetwork #181 ! Flux pairs: CH2CO(28), CO(15); BR(90), CH2Br(453); BR(90)+CH2CO(28)(+M)=CO(15)+CH2Br(453)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.154e+01 -4.381e-02 -2.889e-02 -1.460e-02 / CHEB/ 1.475e+00 4.542e-02 2.976e-02 1.485e-02 / CHEB/ -2.473e-03 -2.285e-03 -1.339e-03 -5.181e-04 / CHEB/ 1.095e-02 -1.497e-03 -1.014e-03 -5.367e-04 / CHEB/ 1.344e-02 6.920e-04 4.361e-04 2.024e-04 / CHEB/ 7.984e-03 3.894e-04 2.698e-04 1.490e-04 /

10793.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.8	+7.1	+7.3

H298 (kcal/mol) = -59.95
S298 (cal/mol*K) = -7.66
G298 (kcal/mol) = -57.66

! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); S(463), S(1503); ! Estimated from node Root_Ext-4R-R ! Multiplied by reaction path degeneracy 2.0 S(164)+S(463)=S(140)+S(1503) 3.091120e+07 1.757 0.000

10980.

⇔

PDepNetwork #692

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-0.0	+2.9	+4.0	+4.5
log₁₀(k(10 bar)/[mole,m,s])	-0.0	+2.9	+4.0	+4.5

Chebyshev(coeffs=[[6.4814,-0.00405345,-0.00281508,-0.00155722],[4.1864,0.00250558,0.0017371,0.000958171],[0.0945427,-0.000209552,-0.000143808,-7.79731e-05],[-0.00624402,0.000308499,0.000213696,0.000117704],[-0.0177467,0.000114517,7.97727e-05,4.43492e-05],[-0.0114771,4.0697e-05,2.8306e-05,1.5697e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #692 ! Flux pairs: S(2545), S(2545); O2(157), O2(4); O2(157)+S(2545)(+M)=O2(4)+S(2545)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.481e+00 -4.053e-03 -2.815e-03 -1.557e-03 / CHEB/ 4.186e+00 2.506e-03 1.737e-03 9.582e-04 / CHEB/ 9.454e-02 -2.096e-04 -1.438e-04 -7.797e-05 / CHEB/ -6.244e-03 3.085e-04 2.137e-04 1.177e-04 / CHEB/ -1.775e-02 1.145e-04 7.977e-05 4.435e-05 / CHEB/ -1.148e-02 4.070e-05 2.831e-05 1.570e-05 / DUPLICATE

11023.

⇔

PDepNetwork #691

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.6	+4.4	+5.1	+5.4
log₁₀(k(10 bar)/[mole,m,s])	+2.6	+4.4	+5.1	+5.4

Chebyshev(coeffs=[[8.94786,-0.0228771,-0.0157006,-0.00851421],[2.50311,0.0187702,0.012799,0.00686404],[0.177791,0.00123365,0.000900179,0.000537419],[0.0263146,0.000361522,0.000253433,0.000142389],[-0.00224322,1.21564e-05,1.02095e-05,7.26428e-06],[-0.00517067,-5.63325e-05,-3.85037e-05,-2.07317e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #691 ! Flux pairs: S(2545), S(2545); O2(157), O2(4); O2(157)+S(2545)(+M)=O2(4)+S(2545)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.948e+00 -2.288e-02 -1.570e-02 -8.514e-03 / CHEB/ 2.503e+00 1.877e-02 1.280e-02 6.864e-03 / CHEB/ 1.778e-01 1.234e-03 9.002e-04 5.374e-04 / CHEB/ 2.631e-02 3.615e-04 2.534e-04 1.424e-04 / CHEB/ -2.243e-03 1.216e-05 1.021e-05 7.264e-06 / CHEB/ -5.171e-03 -5.633e-05 -3.850e-05 -2.073e-05 / DUPLICATE

11069.

⇔

PDepNetwork #690

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.1	+4.3	+5.1	+5.5
log₁₀(k(10 bar)/[mole,m,s])	+2.1	+4.2	+5.1	+5.5

Chebyshev(coeffs=[[8.46567,-0.0113707,-0.00786838,-0.0043265],[3.116,0.0045879,0.00315685,0.00171939],[0.13824,-0.000527033,-0.00035841,-0.000191309],[0.019528,0.00053411,0.000367695,0.000200438],[-0.000316597,0.000254525,0.00017634,9.71551e-05],[-0.000571536,9.5734e-05,6.6262e-05,3.64489e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #690 ! Flux pairs: S(2545), S(2545); O2(157), O2(4); O2(157)+S(2545)(+M)=O2(4)+S(2545)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.466e+00 -1.137e-02 -7.868e-03 -4.327e-03 / CHEB/ 3.116e+00 4.588e-03 3.157e-03 1.719e-03 / CHEB/ 1.382e-01 -5.270e-04 -3.584e-04 -1.913e-04 / CHEB/ 1.953e-02 5.341e-04 3.677e-04 2.004e-04 / CHEB/ -3.166e-04 2.545e-04 1.763e-04 9.716e-05 / CHEB/ -5.715e-04 9.573e-05 6.626e-05 3.645e-05 / DUPLICATE

11114.

⇔

PDepNetwork #689

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.0	+4.6	+5.3	+5.6
log₁₀(k(10 bar)/[mole,m,s])	+3.0	+4.6	+5.3	+5.6

Chebyshev(coeffs=[[9.38861,-0.0237295,-0.016281,-0.0088247],[2.20572,0.0188053,0.0128141,0.00686399],[0.19112,0.00148569,0.00107264,0.000630449],[0.0323192,0.000539815,0.000376454,0.000209706],[0.00217239,5.36867e-05,3.95033e-05,2.38801e-05],[-0.00138735,-7.19686e-05,-4.89451e-05,-2.61255e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #689 ! Flux pairs: S(2545), S(2545); O2(157), O2(4); O2(157)+S(2545)(+M)=O2(4)+S(2545)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.389e+00 -2.373e-02 -1.628e-02 -8.825e-03 / CHEB/ 2.206e+00 1.881e-02 1.281e-02 6.864e-03 / CHEB/ 1.911e-01 1.486e-03 1.073e-03 6.304e-04 / CHEB/ 3.232e-02 5.398e-04 3.765e-04 2.097e-04 / CHEB/ 2.172e-03 5.369e-05 3.950e-05 2.388e-05 / CHEB/ -1.387e-03 -7.197e-05 -4.895e-05 -2.613e-05 / DUPLICATE

11207.

⇔

PDepNetwork #457

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-16.3	-4.4	-0.4	+1.5
log₁₀(k(10 bar)/[mole,m,s])	-17.3	-4.9	-0.7	+1.3

Chebyshev(coeffs=[[-8.81028,-1.23226,-0.180933,0.0284827],[17.2164,0.800566,-0.018262,-0.0508395],[0.150266,0.308605,0.0711982,-0.0250284],[-0.0172589,0.0648752,0.0538165,0.0042203],[-0.0425059,-0.0174383,0.0186199,0.0113397],[-0.0299124,-0.0284745,-0.00176944,0.00700071]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 51.36
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = 51.36

! PDep reaction: PDepNetwork #457 ! Flux pairs: C2H4(30), C2H5(32); HBR(92), BR(90); HBR(92)+C2H4(30)(+M)=BR(90)+C2H5(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.810e+00 -1.232e+00 -1.809e-01 2.848e-02 / CHEB/ 1.722e+01 8.006e-01 -1.826e-02 -5.084e-02 / CHEB/ 1.503e-01 3.086e-01 7.120e-02 -2.503e-02 / CHEB/ -1.726e-02 6.488e-02 5.382e-02 4.220e-03 / CHEB/ -4.251e-02 -1.744e-02 1.862e-02 1.134e-02 / CHEB/ -2.991e-02 -2.847e-02 -1.769e-03 7.001e-03 /

11208.

⇔

PDepNetwork #457

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-23.8	-7.9	-2.8	-0.2
log₁₀(k(10 bar)/[mole,m,s])	-24.3	-8.2	-2.9	-0.3

Chebyshev(coeffs=[[-15.8884,-0.657578,-0.256692,-0.0246879],[23.142,0.464595,0.136898,-0.0213038],[0.0526774,0.143082,0.0697646,0.0121237],[-0.0440832,0.0208027,0.0211299,0.0120541],[-0.0392348,-0.0137485,-0.000681586,0.0050729],[-0.024239,-0.0154415,-0.0062917,0.000213422]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 70.74
S298 (cal/mol*K) = 9.80
G298 (kcal/mol) = 67.82

! PDep reaction: PDepNetwork #457 ! Flux pairs: C2H4(30), CH2Br(453); HBR(92), CH3(19); HBR(92)+C2H4(30)(+M)=CH2Br(453)+CH3(19)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.589e+01 -6.576e-01 -2.567e-01 -2.469e-02 / CHEB/ 2.314e+01 4.646e-01 1.369e-01 -2.130e-02 / CHEB/ 5.268e-02 1.431e-01 6.976e-02 1.212e-02 / CHEB/ -4.408e-02 2.080e-02 2.113e-02 1.205e-02 / CHEB/ -3.923e-02 -1.375e-02 -6.816e-04 5.073e-03 / CHEB/ -2.424e-02 -1.544e-02 -6.292e-03 2.134e-04 /

520.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.2	+6.3	+6.3

Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=4.76064e-09, Ea=(1.12399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing""")

H298 (kcal/mol) = -68.68
S298 (cal/mol*K) = -7.20
G298 (kcal/mol) = -66.53

! Template reaction: Disproportionation ! Flux pairs: S(130), CF3CCH(84); S(220), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing S(130)+S(220)=CF3CCH(84)+2-BTP(1) 2.000000e+12 0.000 0.269

530.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.2	+6.3	+6.4

Arrhenius(A=(3e+06,'m^3/(mol*s)'), n=-3.66973e-09, Ea=(4.85647,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->C_Ext-1R!H-R_4C-u1_N-Sp-2R!H-1R!H_5R!H->C',), comment="""Estimated from node Root_4R->C_Ext-1R!H-R_4C-u1_N-Sp-2R!H-1R!H_5R!H->C""")

H298 (kcal/mol) = -62.91
S298 (cal/mol*K) = -6.94
G298 (kcal/mol) = -60.84

! Template reaction: Disproportionation ! Flux pairs: CH3(19), CH4(3); S(220), CF3CCH(84); ! Estimated from node Root_4R->C_Ext-1R!H-R_4C-u1_N-Sp-2R!H-1R!H_5R!H->C CH3(19)+S(220)=CH4(3)+CF3CCH(84) 3.000000e+12 -0.000 1.161

539.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+5.2	+5.8	+6.0

Arrhenius(A=(4.58144e+12,'m^3/(mol*s)'), n=-1.61326, Ea=(50.0133,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.20314751278159526, var=0.5189302333920458, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN""")

H298 (kcal/mol) = -45.34
S298 (cal/mol*K) = 0.61
G298 (kcal/mol) = -45.52

! Template reaction: Disproportionation ! Flux pairs: BR(90), HBR(92); S(220), CF3CCH(84); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN BR(90)+S(220)=HBR(92)+CF3CCH(84) 4.581440e+18 -1.613 11.953

2384.

⇔

PDepNetwork #110

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-6.2	+2.3	+4.3	+5.0
log₁₀(k(10 bar)/[mole,m,s])	-6.0	+3.0	+5.3	+6.1

Chebyshev(coeffs=[[-6.01696,1.14924,-0.181316,0.0210258],[12.5516,1.11835,0.0225459,-0.032117],[-0.89326,0.326028,0.0626591,0.000606437],[-0.367709,0.0408307,0.0173952,0.00639677],[-0.10184,-0.0125346,-0.00189851,0.00047315],[-0.00791708,-0.00682609,-0.00199508,-0.00133305]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -0.55
S298 (cal/mol*K) = -0.54
G298 (kcal/mol) = -0.39

! PDep reaction: PDepNetwork #110 ! Flux pairs: S(127), S(220); S(127)(+M)=S(220)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.017e+00 1.149e+00 -1.813e-01 2.103e-02 / CHEB/ 1.255e+01 1.118e+00 2.255e-02 -3.212e-02 / CHEB/ -8.933e-01 3.260e-01 6.266e-02 6.064e-04 / CHEB/ -3.677e-01 4.083e-02 1.740e-02 6.397e-03 / CHEB/ -1.018e-01 -1.253e-02 -1.899e-03 4.732e-04 / CHEB/ -7.917e-03 -6.826e-03 -1.995e-03 -1.333e-03 /

2790.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.7	+7.0	+7.2

Arrhenius(A=(5522.51,'m^3/(mol*s)'), n=1.06688, Ea=(4.27424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_N-Sp-2R!H-1CN_1CN->C',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_N-Sp-2R!H-1CN_1CN->C""")

H298 (kcal/mol) = -60.74
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -60.87

! Template reaction: Disproportionation ! Flux pairs: O(9), OH(2); S(220), CF3CCH(84); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_N-Sp-2R!H-1CN_1CN->C O(9)+S(220)=OH(2)+CF3CCH(84) 5.522510e+09 1.067 1.022

2796.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.7

Arrhenius(A=(5e+06,'m^3/(mol*s)'), n=-2.43167e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN_4BrHO->O_N-Sp-2R!H-1CN',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN_4BrHO->O_N-Sp-2R!H-1CN""")

H298 (kcal/mol) = -76.70
S298 (cal/mol*K) = -3.93
G298 (kcal/mol) = -75.53

! Template reaction: Disproportionation ! Flux pairs: OH(2), H2O(5); S(220), CF3CCH(84); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN_4BrHO->O_N-Sp-2R!H-1CN OH(2)+S(220)=H2O(5)+CF3CCH(84) 5.000000e+12 -0.000 0.000

2863.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.2	+6.2	+6.2

Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=4.76064e-09, Ea=(2.28562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing""")

H298 (kcal/mol) = -63.75
S298 (cal/mol*K) = -6.26
G298 (kcal/mol) = -61.89

! Template reaction: Disproportionation ! Flux pairs: CF3(45), CHF3(42); S(220), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing CF3(45)+S(220)=CHF3(42)+CF3CCH(84) 2.000000e+12 0.000 0.546

2873.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.0	+6.1	+6.1

Arrhenius(A=(26224,'m^3/(mol*s)'), n=0.520794, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2289724588916703, var=0.21444319771196263, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C""")

H298 (kcal/mol) = -58.11
S298 (cal/mol*K) = -9.64
G298 (kcal/mol) = -55.23

! Template reaction: Disproportionation ! Flux pairs: CH2Br(453), CBr(461); S(220), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C CH2Br(453)+S(220)=CBr(461)+CF3CCH(84) 2.622400e+10 0.521 0.000

3291.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.1	+6.1	+6.1

Arrhenius(A=(1.27916e+06,'m^3/(mol*s)'), n=-8.25368e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-8.282333202783488e-10, var=0.9639738046065783, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN_N-4BrHO->O_5R!H->C',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN_N-4BrHO->O_5R!H->C""")

H298 (kcal/mol) = -62.14
S298 (cal/mol*K) = -1.24
G298 (kcal/mol) = -61.77

! Template reaction: Disproportionation ! Flux pairs: H(8), H2(10); S(220), CF3CCH(84); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN_N-4BrHO->O_5R!H->C H(8)+S(220)=H2(10)+CF3CCH(84) 1.279160e+12 -0.000 0.000

3402.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+4.7	+4.9	+4.9

Arrhenius(A=(5.2e+09,'m^3/(mol*s)'), n=-1.26, Ea=(23.4569,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_N-5R!H-u0_N-Sp-2R!H-1R!H_1R!H->C',), comment="""Estimated from node Root_Ext-4R-R_N-5R!H-u0_N-Sp-2R!H-1R!H_1R!H->C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -7.10
S298 (cal/mol*K) = 0.68
G298 (kcal/mol) = -7.30

! Template reaction: Disproportionation ! Flux pairs: O2(4), HO2(13); S(220), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_N-5R!H-u0_N-Sp-2R!H-1R!H_1R!H->C ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(220)=HO2(13)+CF3CCH(84) 5.200000e+15 -1.260 5.606

4345.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.5	+6.8	+7.0

Arrhenius(A=(15.4556,'m^3/(mol*s)'), n=1.75695, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.08632617016562141, var=3.5844341832959157, Tref=1000.0, N=116, data_mean=0.0, correlation='Root_Ext-4R-R',), comment="""Estimated from node Root_Ext-4R-R""")

H298 (kcal/mol) = -56.17
S298 (cal/mol*K) = -3.89
G298 (kcal/mol) = -55.01

! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); S(220), CF3CCH(84); ! Estimated from node Root_Ext-4R-R S(164)+S(220)=CF3CCH(84)+S(140) 1.545560e+07 1.757 0.000

4564.

⇔

PDepNetwork #263

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.0	+4.6	+4.0	+3.7
log₁₀(k(10 bar)/[mole,m,s])	+5.2	+5.3	+4.8	+4.5

Chebyshev(coeffs=[[10.2575,0.993952,-0.147105,0.0113768],[-0.178226,0.779807,0.0697237,-0.0313749],[-0.539716,0.115042,0.0551669,0.00938873],[-0.16637,-0.0146536,-0.009593,0.00852259],[-0.0135489,-0.00196221,-0.014381,-0.00269857],[0.021759,0.00804614,-0.000160139,-0.00385816]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -42.06
S298 (cal/mol*K) = -22.37
G298 (kcal/mol) = -35.40

! PDep reaction: PDepNetwork #263 ! Flux pairs: H(8), S(220); CF3CCH(84), S(220); H(8)+CF3CCH(84)(+M)=S(220)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.026e+01 9.940e-01 -1.471e-01 1.138e-02 / CHEB/ -1.782e-01 7.798e-01 6.972e-02 -3.137e-02 / CHEB/ -5.397e-01 1.150e-01 5.517e-02 9.389e-03 / CHEB/ -1.664e-01 -1.465e-02 -9.593e-03 8.523e-03 / CHEB/ -1.355e-02 -1.962e-03 -1.438e-02 -2.699e-03 / CHEB/ 2.176e-02 8.046e-03 -1.601e-04 -3.858e-03 /

4926.

⇔

PDepNetwork #272

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-33.3	-9.2	-1.6	+1.6
log₁₀(k(10 bar)/[mole,m,s])	-33.3	-9.1	-1.3	+2.1

Chebyshev(coeffs=[[-30.265,0.31351,-0.0513092,-0.00206243],[34.4932,0.526556,-0.0806126,-0.00486557],[-0.359611,0.330677,-0.039872,-0.00581213],[-0.34111,0.176553,-0.0107413,-0.00556198],[-0.230701,0.0889831,0.00456725,-0.004794],[-0.136574,0.041139,0.0119825,-0.00396351]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 105.99
S298 (cal/mol*K) = 43.91
G298 (kcal/mol) = 92.90

! PDep reaction: PDepNetwork #272 ! Flux pairs: S(1465), CF3(45); S(1465), S(220); S(1465)(+M)=CF3(45)+S(220)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.026e+01 3.135e-01 -5.131e-02 -2.062e-03 / CHEB/ 3.449e+01 5.266e-01 -8.061e-02 -4.866e-03 / CHEB/ -3.596e-01 3.307e-01 -3.987e-02 -5.812e-03 / CHEB/ -3.411e-01 1.766e-01 -1.074e-02 -5.562e-03 / CHEB/ -2.307e-01 8.898e-02 4.567e-03 -4.794e-03 / CHEB/ -1.366e-01 4.114e-02 1.198e-02 -3.964e-03 /

5149.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.8	+5.5	+5.8	+5.9

Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=4.76064e-09, Ea=(14.5707,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing""")

H298 (kcal/mol) = -40.81
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -39.08

! Template reaction: Disproportionation ! Flux pairs: S(445), S(379); S(220), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing S(220)+S(445)=CF3CCH(84)+S(379) 2.000000e+12 0.000 3.482

5640.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.1	+6.2	+6.2

Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=4.76064e-09, Ea=(3.97286,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing""")

H298 (kcal/mol) = -58.69
S298 (cal/mol*K) = -8.34
G298 (kcal/mol) = -56.20

! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H6(31); S(220), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing C2H5(32)+S(220)=C2H6(31)+CF3CCH(84) 2.000000e+12 0.000 0.950

11290.

⇔

PDepNetwork #699

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-0.9	+2.1	+2.6	+2.7
log₁₀(k(10 bar)/[mole,m,s])	-1.4	+2.4	+3.2	+3.4

Chebyshev(coeffs=[[4.9176,-0.173803,-0.209531,0.00529685],[4.43614,1.55136,0.0801933,-0.0283135],[-0.41776,0.328055,0.0626268,0.0103122],[-0.254823,0.0177088,0.00418594,0.00232198],[-0.0711954,-0.0142633,-0.00264619,-0.00152919],[0.00130658,-0.00821883,-0.000476752,0.000294393]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -32.18
S298 (cal/mol*K) = -33.45
G298 (kcal/mol) = -22.21

! PDep reaction: PDepNetwork #699 ! Flux pairs: CF3(45), S(127); C2H2(23), S(127); CF3(45)+C2H2(23)(+M)=S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.918e+00 -1.738e-01 -2.095e-01 5.297e-03 / CHEB/ 4.436e+00 1.551e+00 8.019e-02 -2.831e-02 / CHEB/ -4.178e-01 3.281e-01 6.263e-02 1.031e-02 / CHEB/ -2.548e-01 1.771e-02 4.186e-03 2.322e-03 / CHEB/ -7.120e-02 -1.426e-02 -2.646e-03 -1.529e-03 / CHEB/ 1.307e-03 -8.219e-03 -4.768e-04 2.944e-04 /

11232.

⇔

PDepNetwork #262

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.1	+6.8	+7.4	+7.7
log₁₀(k(10 bar)/[mole,m,s])	+4.7	+6.6	+7.4	+7.7

Chebyshev(coeffs=[[11.348,-0.688897,-0.141819,-0.00306809],[2.42117,0.713471,0.127297,-0.0133644],[0.161278,0.00894842,0.0207677,0.0185017],[0.000712204,-0.0235246,-0.0168901,-0.00378126],[0.00397503,-0.00639296,0.00403939,-0.00451956],[0.00763844,-0.00879874,0.00538663,0.00251514]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -9.34
S298 (cal/mol*K) = 11.62
G298 (kcal/mol) = -12.80

! PDep reaction: PDepNetwork #262 ! Flux pairs: CF3CCH(84), C2H2(23); H(8), CF3(45); H(8)+CF3CCH(84)(+M)=CF3(45)+C2H2(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.135e+01 -6.889e-01 -1.418e-01 -3.068e-03 / CHEB/ 2.421e+00 7.135e-01 1.273e-01 -1.336e-02 / CHEB/ 1.613e-01 8.948e-03 2.077e-02 1.850e-02 / CHEB/ 7.122e-04 -2.352e-02 -1.689e-02 -3.781e-03 / CHEB/ 3.975e-03 -6.393e-03 4.039e-03 -4.520e-03 / CHEB/ 7.638e-03 -8.799e-03 5.387e-03 2.515e-03 /

11289.

⇔

PDepNetwork #699

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.2	+4.4	+4.2	+4.0
log₁₀(k(10 bar)/[mole,m,s])	+3.3	+4.9	+5.0	+4.9

Chebyshev(coeffs=[[8.81209,0.692132,-0.0689823,0.00377696],[1.76039,0.932148,-0.0241197,-0.0112113],[-0.559614,0.3166,0.0474129,-0.00459411],[-0.250057,0.022226,0.0258189,0.00511105],[-0.0530687,-0.0338836,-0.000359251,0.00286347],[0.0152988,-0.0187723,-0.00486839,-0.000597417]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -32.73
S298 (cal/mol*K) = -33.99
G298 (kcal/mol) = -22.60

! PDep reaction: PDepNetwork #699 ! Flux pairs: CF3(45), S(220); C2H2(23), S(220); CF3(45)+C2H2(23)(+M)=S(220)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.812e+00 6.921e-01 -6.898e-02 3.777e-03 / CHEB/ 1.760e+00 9.321e-01 -2.412e-02 -1.121e-02 / CHEB/ -5.596e-01 3.166e-01 4.741e-02 -4.594e-03 / CHEB/ -2.501e-01 2.223e-02 2.582e-02 5.111e-03 / CHEB/ -5.307e-02 -3.388e-02 -3.593e-04 2.863e-03 / CHEB/ 1.530e-02 -1.877e-02 -4.868e-03 -5.974e-04 /

5588.

⇔

PDepNetwork #324

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.4	+4.2	+3.5	+3.1
log₁₀(k(10 bar)/[mole,m,s])	+6.0	+5.1	+4.4	+4.0

Chebyshev(coeffs=[[10.652,1.39033,-0.139507,-0.006203],[-1.2885,0.54335,0.101416,-0.00630384],[-0.494232,0.0516188,0.0265153,0.00777502],[-0.119352,-0.0111873,0.000386605,0.00109035],[0.00139639,-0.010088,-0.00247331,-0.000421623],[0.0246029,-0.00390674,-0.00132875,-0.000261298]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -29.47
S298 (cal/mol*K) = -36.43
G298 (kcal/mol) = -18.61

! PDep reaction: PDepNetwork #324 ! Flux pairs: O2(4), S(1606); CH2Br(453), S(1606); O2(4)+CH2Br(453)(+M)=S(1606)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.065e+01 1.390e+00 -1.395e-01 -6.203e-03 / CHEB/ -1.288e+00 5.434e-01 1.014e-01 -6.304e-03 / CHEB/ -4.942e-01 5.162e-02 2.652e-02 7.775e-03 / CHEB/ -1.194e-01 -1.119e-02 3.866e-04 1.090e-03 / CHEB/ 1.396e-03 -1.009e-02 -2.473e-03 -4.216e-04 / CHEB/ 2.460e-02 -3.907e-03 -1.329e-03 -2.613e-04 /

4546.

⇔

PDepNetwork #142

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.7	+6.5	+5.5	+4.9
log₁₀(k(10 bar)/[mole,m,s])	+7.7	+7.0	+6.3	+5.7

Chebyshev(coeffs=[[12.8459,0.665384,-0.0769345,0.000880675],[-1.53993,0.909319,-0.0429143,-0.0160308],[-0.68113,0.316771,0.0377605,-0.00890676],[-0.207232,0.0232979,0.0257701,0.00316548],[-0.0255788,-0.0312437,0.00134231,0.00282612],[0.00752846,-0.0123312,-0.00369517,-0.000530786]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -45.22
S298 (cal/mol*K) = -39.61
G298 (kcal/mol) = -33.42

! PDep reaction: PDepNetwork #142 ! Flux pairs: CF2(43), C4HF5(943); CF3CCH(84), C4HF5(943); CF2(43)+CF3CCH(84)(+M)=C4HF5(943)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.285e+01 6.654e-01 -7.693e-02 8.807e-04 / CHEB/ -1.540e+00 9.093e-01 -4.291e-02 -1.603e-02 / CHEB/ -6.811e-01 3.168e-01 3.776e-02 -8.907e-03 / CHEB/ -2.072e-01 2.330e-02 2.577e-02 3.165e-03 / CHEB/ -2.558e-02 -3.124e-02 1.342e-03 2.826e-03 / CHEB/ 7.528e-03 -1.233e-02 -3.695e-03 -5.308e-04 /

8353.

⇔

PDepNetwork #509

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.6	+6.8	+6.7	+6.4
log₁₀(k(10 bar)/[mole,m,s])	+6.6	+8.2	+8.3	+8.2

Chebyshev(coeffs=[[4.66916,2.48759,-0.316256,-0.0312516],[2.50515,0.968887,0.149211,-0.0110595],[-0.897003,0.203994,0.0316175,0.00213414],[-0.181603,0.0267912,-0.00712778,-0.00409842],[-0.0260045,0.0298748,-0.00316507,-0.00420681],[-0.0211846,0.0281841,0.00608265,-0.00139543]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -43.55
S298 (cal/mol*K) = -17.48
G298 (kcal/mol) = -38.34

! PDep reaction: PDepNetwork #509 ! Flux pairs: S(1397), C4HF5(943); S(1397)(+M)=C4HF5(943)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.669e+00 2.488e+00 -3.163e-01 -3.125e-02 / CHEB/ 2.505e+00 9.689e-01 1.492e-01 -1.106e-02 / CHEB/ -8.970e-01 2.040e-01 3.162e-02 2.134e-03 / CHEB/ -1.816e-01 2.679e-02 -7.128e-03 -4.098e-03 / CHEB/ -2.600e-02 2.987e-02 -3.165e-03 -4.207e-03 / CHEB/ -2.118e-02 2.818e-02 6.083e-03 -1.395e-03 /

11409.

⇔

PDepNetwork #58

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-6.6	-1.1	+1.1	+2.1
log₁₀(k(10 bar)/[mole,m,s])	-5.6	-0.2	+1.9	+2.9

Chebyshev(coeffs=[[0.501367,1.88899,-0.0542633,-0.0152227],[7.59861,-0.195166,-0.0926522,-0.0238158],[0.444258,-0.131696,-0.0560446,-0.00931609],[0.0571184,-0.0637934,-0.0188978,0.00368377],[-0.0170261,-0.0142265,0.00555385,0.00998577],[-0.0296416,0.0109843,0.0151684,0.0100467]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -63.99
S298 (cal/mol*K) = -41.04
G298 (kcal/mol) = -51.76

! PDep reaction: PDepNetwork #58 ! Flux pairs: O2(4), S(3387); CF2(43), S(3387); O2(4)+CF2(43)(+M)=S(3387)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.014e-01 1.889e+00 -5.426e-02 -1.522e-02 / CHEB/ 7.599e+00 -1.952e-01 -9.265e-02 -2.382e-02 / CHEB/ 4.443e-01 -1.317e-01 -5.604e-02 -9.316e-03 / CHEB/ 5.712e-02 -6.379e-02 -1.890e-02 3.684e-03 / CHEB/ -1.703e-02 -1.423e-02 5.554e-03 9.986e-03 / CHEB/ -2.964e-02 1.098e-02 1.517e-02 1.005e-02 /

11797.

⇔

PDepNetwork #58

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-5.8	+0.1	+2.3	+3.3
log₁₀(k(10 bar)/[mole,m,s])	-4.8	+1.1	+3.2	+4.0

Chebyshev(coeffs=[[1.33833,1.89876,-0.0505483,-0.0149356],[8.03318,-0.176984,-0.0858899,-0.0234167],[0.353504,-0.117019,-0.0509629,-0.0093196],[-0.0199041,-0.0534498,-0.0157721,0.00331479],[-0.0635777,-0.00782869,0.00707039,0.00945912],[-0.0744089,0.0144577,0.0156768,0.00956912]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -39.30
S298 (cal/mol*K) = -35.53
G298 (kcal/mol) = -28.71

! PDep reaction: PDepNetwork #58 ! Flux pairs: O2(4), S(3509); CF2(43), S(3509); O2(4)+CF2(43)(+M)=S(3509)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.338e+00 1.899e+00 -5.055e-02 -1.494e-02 / CHEB/ 8.033e+00 -1.770e-01 -8.589e-02 -2.342e-02 / CHEB/ 3.535e-01 -1.170e-01 -5.096e-02 -9.320e-03 / CHEB/ -1.990e-02 -5.345e-02 -1.577e-02 3.315e-03 / CHEB/ -6.358e-02 -7.829e-03 7.070e-03 9.459e-03 / CHEB/ -7.441e-02 1.446e-02 1.568e-02 9.569e-03 /

11827.

⇔

PDepNetwork #724

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+9.9	+9.6	+9.3	+9.1
log₁₀(k(10 bar)/[mole,m,s])	+10.9	+10.6	+10.4	+10.2

Chebyshev(coeffs=[[9.57175,2.02931,-0.0121103,0.00179301],[-0.226892,0.053074,-0.0221883,0.00345096],[-0.314056,0.0391255,-0.0170457,0.00304562],[-0.0975738,0.0229793,-0.0108866,0.00244646],[-0.00815675,0.0101393,-0.00567634,0.00176818],[-0.00660424,0.00274393,-0.00232432,0.00113449]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -24.69
S298 (cal/mol*K) = -5.51
G298 (kcal/mol) = -23.05

! PDep reaction: PDepNetwork #724 ! Flux pairs: S(3509), S(3387); S(3509)(+M)=S(3387)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.572e+00 2.029e+00 -1.211e-02 1.793e-03 / CHEB/ -2.269e-01 5.307e-02 -2.219e-02 3.451e-03 / CHEB/ -3.141e-01 3.913e-02 -1.705e-02 3.046e-03 / CHEB/ -9.757e-02 2.298e-02 -1.089e-02 2.446e-03 / CHEB/ -8.157e-03 1.014e-02 -5.676e-03 1.768e-03 / CHEB/ -6.604e-03 2.744e-03 -2.324e-03 1.134e-03 /

11861.

⇔

PDepNetwork #726

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-16.6	-4.6	-0.5	+1.7
log₁₀(k(10 bar)/[mole,m,s])	-16.6	-4.6	-0.5	+1.7

Chebyshev(coeffs=[[-8.91222,-7.12525e-05,-4.95948e-05,-2.75357e-05],[17.6463,6.62766e-05,4.61305e-05,2.56116e-05],[0.155767,2.03265e-06,1.41523e-06,7.8613e-07],[0.0470926,-1.03115e-05,-7.17704e-06,-3.98463e-06],[0.0148371,-2.00216e-08,-1.40725e-08,-7.93827e-09],[0.00627834,3.29036e-06,2.29016e-06,1.27146e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 24.69
S298 (cal/mol*K) = 5.51
G298 (kcal/mol) = 23.05

! PDep reaction: PDepNetwork #726 ! Flux pairs: S(3387), S(3509); O2(4), O2(4); O2(4)+S(3387)(+M)=O2(4)+S(3509)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.912e+00 -7.125e-05 -4.959e-05 -2.754e-05 / CHEB/ 1.765e+01 6.628e-05 4.613e-05 2.561e-05 / CHEB/ 1.558e-01 2.033e-06 1.415e-06 7.861e-07 / CHEB/ 4.709e-02 -1.031e-05 -7.177e-06 -3.985e-06 / CHEB/ 1.484e-02 -2.002e-08 -1.407e-08 -7.938e-09 / CHEB/ 6.278e-03 3.290e-06 2.290e-06 1.271e-06 /

4952.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.5	+6.6	+6.7

Arrhenius(A=(128827,'m^3/(mol*s)'), n=0.469398, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.009898522871762284, var=0.3372166703721302, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R""")

H298 (kcal/mol) = -93.04
S298 (cal/mol*K) = -6.48
G298 (kcal/mol) = -91.11

! Template reaction: halocarbene_recombination ! Flux pairs: CF2(43), OH(2); HO2(13), OH(2); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R HO2(13)+CF2(43)=OH(2)+CF2O(49) 1.288270e+11 0.469 0.000

11410.

⇔

PDepNetwork #58

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-2.0	+2.2	+3.4	+3.8
log₁₀(k(10 bar)/[mole,m,s])	-2.0	+2.1	+3.3	+3.6

Chebyshev(coeffs=[[4.51515,-0.0828725,-0.0434018,-0.0142621],[5.59579,-0.142359,-0.0726294,-0.0223409],[-0.0777361,-0.0878823,-0.0403211,-0.00886962],[-0.160932,-0.0313349,-0.00830283,0.00315508],[-0.128888,0.00747951,0.0117143,0.0089592],[-0.0815603,0.0241649,0.0182603,0.0090247]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -39.40
S298 (cal/mol*K) = -6.22
G298 (kcal/mol) = -37.55

! PDep reaction: PDepNetwork #58 ! Flux pairs: CF2(43), CF2O(49); O2(4), O(9); O2(4)+CF2(43)(+M)=O(9)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.515e+00 -8.287e-02 -4.340e-02 -1.426e-02 / CHEB/ 5.596e+00 -1.424e-01 -7.263e-02 -2.234e-02 / CHEB/ -7.774e-02 -8.788e-02 -4.032e-02 -8.870e-03 / CHEB/ -1.609e-01 -3.133e-02 -8.303e-03 3.155e-03 / CHEB/ -1.289e-01 7.480e-03 1.171e-02 8.959e-03 / CHEB/ -8.156e-02 2.416e-02 1.826e-02 9.025e-03 /

17190.

⇔

PDepNetwork #1061

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-1.7	+0.6	+1.0	+1.0
log₁₀(k(10 bar)/[mole,m,s])	-1.3	+0.9	+1.2	+1.1

Chebyshev(coeffs=[[3.95673,0.853646,-0.211667,0.00559975],[3.57528,-0.277425,0.000873834,0.0124936],[-0.583763,-0.0469744,-0.002076,0.0134262],[-0.14896,-0.03149,0.00753121,0.00310911],[-0.0292565,-0.0170067,0.00337955,0.00181076],[0.00208347,-0.00604565,0.00275302,0.0025946]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -24.59
S298 (cal/mol*K) = -34.83
G298 (kcal/mol) = -14.21

! PDep reaction: PDepNetwork #1061 ! Flux pairs: O(9), S(3387); CF2O(49), S(3387); O(9)+CF2O(49)(+M)=S(3387)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.957e+00 8.536e-01 -2.117e-01 5.600e-03 / CHEB/ 3.575e+00 -2.774e-01 8.738e-04 1.249e-02 / CHEB/ -5.838e-01 -4.697e-02 -2.076e-03 1.343e-02 / CHEB/ -1.490e-01 -3.149e-02 7.531e-03 3.109e-03 / CHEB/ -2.926e-02 -1.701e-02 3.380e-03 1.811e-03 / CHEB/ 2.083e-03 -6.046e-03 2.753e-03 2.595e-03 /

11829.

⇔

PDepNetwork #724

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.8	+8.2	+8.6	+8.5
log₁₀(k(10 bar)/[mole,m,s])	+6.2	+8.6	+8.9	+8.7

Chebyshev(coeffs=[[5.33519,0.973438,-0.219365,-0.000829805],[3.77016,-0.209673,-0.0227178,0.0105426],[-0.664245,-0.0467529,-0.0109306,0.015027],[-0.20591,-0.0419318,0.00534171,0.0060903],[-0.0568481,-0.0250854,0.00504065,0.00433782],[-0.0323414,-0.00966852,0.00552836,0.00361107]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -0.10
S298 (cal/mol*K) = 29.32
G298 (kcal/mol) = -8.84

! PDep reaction: PDepNetwork #724 ! Flux pairs: S(3509), O(9); S(3509), CF2O(49); S(3509)(+M)=O(9)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.335e+00 9.734e-01 -2.194e-01 -8.298e-04 / CHEB/ 3.770e+00 -2.097e-01 -2.272e-02 1.054e-02 / CHEB/ -6.642e-01 -4.675e-02 -1.093e-02 1.503e-02 / CHEB/ -2.059e-01 -4.193e-02 5.342e-03 6.090e-03 / CHEB/ -5.685e-02 -2.509e-02 5.041e-03 4.338e-03 / CHEB/ -3.234e-02 -9.669e-03 5.528e-03 3.611e-03 /

12111.

⇔

PDepNetwork #736

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-28.5	-10.5	-4.4	-1.3
log₁₀(k(10 bar)/[mole,m,s])	-28.6	-10.5	-4.4	-1.3

Chebyshev(coeffs=[[-19.9834,-0.0181085,-0.012461,-0.00678787],[26.3143,0.0154009,0.0105443,0.00569442],[0.190102,0.000565606,0.000426055,0.000265967],[0.0202274,0.000219508,0.000152887,8.5003e-05],[-0.00477084,3.84057e-05,2.72376e-05,1.5584e-05],[-0.00580228,-2.25033e-05,-1.53266e-05,-8.20183e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #736 ! Flux pairs: 2-BTP(1), S(164); CF2O(49), CF2O(49); CF2O(49)+2-BTP(1)(+M)=CF2O(49)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.998e+01 -1.811e-02 -1.246e-02 -6.788e-03 / CHEB/ 2.631e+01 1.540e-02 1.054e-02 5.694e-03 / CHEB/ 1.901e-01 5.656e-04 4.261e-04 2.660e-04 / CHEB/ 2.023e-02 2.195e-04 1.529e-04 8.500e-05 / CHEB/ -4.771e-03 3.841e-05 2.724e-05 1.558e-05 / CHEB/ -5.802e-03 -2.250e-05 -1.533e-05 -8.202e-06 / DUPLICATE

12149.

⇔

PDepNetwork #735

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-27.6	-10.6	-4.9	-1.9
log₁₀(k(10 bar)/[mole,m,s])	-27.6	-10.6	-4.9	-1.9

Chebyshev(coeffs=[[-19.2923,-0.0172856,-0.0118719,-0.00644593],[24.9834,0.0189563,0.0129723,0.00700007],[0.0837267,-0.00113794,-0.000728395,-0.000346529],[0.0179404,-0.00080725,-0.000561136,-0.000310808],[0.0165562,-0.000305922,-0.000213747,-0.000119417],[0.0108662,-4.40442e-05,-3.14058e-05,-1.81217e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #735 ! Flux pairs: 2-BTP(1), S(164); CF2O(49), CF2O(49); CF2O(49)+2-BTP(1)(+M)=CF2O(49)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.929e+01 -1.729e-02 -1.187e-02 -6.446e-03 / CHEB/ 2.498e+01 1.896e-02 1.297e-02 7.000e-03 / CHEB/ 8.373e-02 -1.138e-03 -7.284e-04 -3.465e-04 / CHEB/ 1.794e-02 -8.073e-04 -5.611e-04 -3.108e-04 / CHEB/ 1.656e-02 -3.059e-04 -2.137e-04 -1.194e-04 / CHEB/ 1.087e-02 -4.404e-05 -3.141e-05 -1.812e-05 / DUPLICATE

12185.

⇔

PDepNetwork #734

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-27.8	-9.9	-3.7	-0.7
log₁₀(k(10 bar)/[mole,m,s])	-27.8	-9.9	-3.7	-0.7

Chebyshev(coeffs=[[-19.2039,-0.0217093,-0.0149212,-0.00811175],[26.094,0.0158142,0.0107963,0.00580201],[0.282491,0.00129408,0.000928121,0.000540131],[0.0370023,0.000810214,0.000561154,0.000309038],[-0.00856187,0.000355221,0.000247254,0.000137281],[-0.012765,0.000111537,7.81798e-05,4.3904e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #734 ! Flux pairs: 2-BTP(1), S(164); CF2O(49), CF2O(49); CF2O(49)+2-BTP(1)(+M)=CF2O(49)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.920e+01 -2.171e-02 -1.492e-02 -8.112e-03 / CHEB/ 2.609e+01 1.581e-02 1.080e-02 5.802e-03 / CHEB/ 2.825e-01 1.294e-03 9.281e-04 5.401e-04 / CHEB/ 3.700e-02 8.102e-04 5.612e-04 3.090e-04 / CHEB/ -8.562e-03 3.552e-04 2.473e-04 1.373e-04 / CHEB/ -1.277e-02 1.115e-04 7.818e-05 4.390e-05 / DUPLICATE

12186.

⇔

PDepNetwork #734

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-48.8	-19.9	-10.3	-5.6
log₁₀(k(10 bar)/[mole,m,s])	-48.8	-19.9	-10.3	-5.6

Chebyshev(coeffs=[[-38.9254,-0.0166445,-0.0114664,-0.00625788],[42.2475,0.0139972,0.00959843,0.00519769],[0.008802,0.00069376,0.000508133,0.000305078],[-0.026184,0.000278698,0.000193795,0.000107443],[-0.0193908,-7.76222e-06,-4.30835e-06,-1.39365e-06],[-0.0107152,-4.45103e-05,-3.06313e-05,-1.66867e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 130.03
S298 (cal/mol*K) = 10.40
G298 (kcal/mol) = 126.93

! PDep reaction: PDepNetwork #734 ! Flux pairs: 2-BTP(1), S(200); CF2O(49), CF2(43); CF2O(49)+2-BTP(1)(+M)=CF2(43)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.893e+01 -1.664e-02 -1.147e-02 -6.258e-03 / CHEB/ 4.225e+01 1.400e-02 9.598e-03 5.198e-03 / CHEB/ 8.802e-03 6.938e-04 5.081e-04 3.051e-04 / CHEB/ -2.618e-02 2.787e-04 1.938e-04 1.074e-04 / CHEB/ -1.939e-02 -7.762e-06 -4.308e-06 -1.394e-06 / CHEB/ -1.072e-02 -4.451e-05 -3.063e-05 -1.669e-05 /

12219.

⇔

PDepNetwork #733

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-24.5	-8.5	-3.2	-0.6
log₁₀(k(10 bar)/[mole,m,s])	-24.5	-8.5	-3.2	-0.6

Chebyshev(coeffs=[[-16.396,-0.021745,-0.0148999,-0.00805815],[23.4359,0.0227315,0.015513,0.00833165],[-0.0505245,0.000748625,0.000583117,0.000380054],[-0.0553121,-0.00111981,-0.000767179,-0.000414706],[-0.00459229,-0.000845604,-0.000586129,-0.000323182],[0.00981417,-0.000230157,-0.000161871,-9.1396e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #733 ! Flux pairs: 2-BTP(1), S(164); CF2O(49), CF2O(49); CF2O(49)+2-BTP(1)(+M)=CF2O(49)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.640e+01 -2.174e-02 -1.490e-02 -8.058e-03 / CHEB/ 2.344e+01 2.273e-02 1.551e-02 8.332e-03 / CHEB/ -5.052e-02 7.486e-04 5.831e-04 3.801e-04 / CHEB/ -5.531e-02 -1.120e-03 -7.672e-04 -4.147e-04 / CHEB/ -4.592e-03 -8.456e-04 -5.861e-04 -3.232e-04 / CHEB/ 9.814e-03 -2.302e-04 -1.619e-04 -9.140e-05 / DUPLICATE

12245.

⇔

PDepNetwork #744

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-42.1	-18.4	-10.3	-6.1
log₁₀(k(10 bar)/[mole,m,s])	-42.1	-18.4	-10.3	-6.1

Chebyshev(coeffs=[[-32.6324,-0.000266198,-0.00018527,-0.000102851],[34.6155,-9.86603e-05,-6.86574e-05,-3.81064e-05],[0.35458,-3.452e-05,-2.40208e-05,-1.33307e-05],[0.112334,-1.13924e-05,-7.92685e-06,-4.39858e-06],[0.0403155,-4.32855e-06,-3.01166e-06,-1.67103e-06],[0.0167093,-1.7965e-06,-1.24991e-06,-6.93488e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 72.00
S298 (cal/mol*K) = -6.87
G298 (kcal/mol) = 74.05

! PDep reaction: PDepNetwork #744 ! Flux pairs: CF2O(49), S(3387); O2(157), O(9); O2(157)+CF2O(49)(+M)=O(9)+S(3387)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.263e+01 -2.662e-04 -1.853e-04 -1.029e-04 / CHEB/ 3.462e+01 -9.866e-05 -6.866e-05 -3.811e-05 / CHEB/ 3.546e-01 -3.452e-05 -2.402e-05 -1.333e-05 / CHEB/ 1.123e-01 -1.139e-05 -7.927e-06 -4.399e-06 / CHEB/ 4.032e-02 -4.329e-06 -3.012e-06 -1.671e-06 / CHEB/ 1.671e-02 -1.796e-06 -1.250e-06 -6.935e-07 / DUPLICATE

12246.

⇔

PDepNetwork #744

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-30.1	-12.1	-6.1	-3.2
log₁₀(k(10 bar)/[mole,m,s])	-30.1	-12.1	-6.1	-3.2

Chebyshev(coeffs=[[-21.7025,-0.000313211,-0.000217984,-0.000121006],[26.3678,-0.000117027,-8.14356e-05,-4.5196e-05],[-0.0166188,-4.82676e-05,-3.35855e-05,-1.86373e-05],[-0.0230638,-7.03279e-06,-4.89188e-06,-2.71308e-06],[-0.0103712,3.24466e-07,2.26497e-07,1.26353e-07],[-0.00270696,1.38272e-08,9.74695e-09,5.52379e-09]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #744 ! Flux pairs: CF2O(49), CF2O(49); O2(157), O2(4); O2(157)+CF2O(49)(+M)=O2(4)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.170e+01 -3.132e-04 -2.180e-04 -1.210e-04 / CHEB/ 2.637e+01 -1.170e-04 -8.144e-05 -4.520e-05 / CHEB/ -1.662e-02 -4.827e-05 -3.359e-05 -1.864e-05 / CHEB/ -2.306e-02 -7.033e-06 -4.892e-06 -2.713e-06 / CHEB/ -1.037e-02 3.245e-07 2.265e-07 1.264e-07 / CHEB/ -2.707e-03 1.383e-08 9.747e-09 5.524e-09 / DUPLICATE

12261.

⇔

PDepNetwork #743

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-35.9	-14.1	-6.7	-2.9
log₁₀(k(10 bar)/[mole,m,s])	-35.9	-14.1	-6.7	-2.9

Chebyshev(coeffs=[[-26.8076,-0.00374378,-0.00260079,-0.00143939],[31.8894,0.00108554,0.000753544,0.000416518],[0.197658,0.000733891,0.000509194,0.000281226],[0.0559847,0.000158042,0.000109776,6.07414e-05],[0.0162688,2.73636e-05,1.90861e-05,1.06333e-05],[0.00573464,-1.09628e-06,-7.15467e-07,-3.5375e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 96.69
S298 (cal/mol*K) = -1.36
G298 (kcal/mol) = 97.10

! PDep reaction: PDepNetwork #743 ! Flux pairs: CF2O(49), S(3509); O2(157), O(9); O2(157)+CF2O(49)(+M)=O(9)+S(3509)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.681e+01 -3.744e-03 -2.601e-03 -1.439e-03 / CHEB/ 3.189e+01 1.086e-03 7.535e-04 4.165e-04 / CHEB/ 1.977e-01 7.339e-04 5.092e-04 2.812e-04 / CHEB/ 5.598e-02 1.580e-04 1.098e-04 6.074e-05 / CHEB/ 1.627e-02 2.736e-05 1.909e-05 1.063e-05 / CHEB/ 5.735e-03 -1.096e-06 -7.155e-07 -3.537e-07 /

12262.

⇔

PDepNetwork #743

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-27.3	-10.8	-5.2	-2.2
log₁₀(k(10 bar)/[mole,m,s])	-27.3	-10.8	-5.2	-2.2

Chebyshev(coeffs=[[-18.9382,-0.0200549,-0.0137938,-0.00750777],[24.1168,0.0150937,0.0103195,0.00555967],[0.255583,0.00103115,0.000742177,0.000434253],[0.0680273,0.000212252,0.000149348,8.44072e-05],[0.020647,1.03156e-06,1.43863e-06,1.4576e-06],[0.00799041,-2.67733e-05,-1.83952e-05,-9.99355e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 72.00
S298 (cal/mol*K) = -6.87
G298 (kcal/mol) = 74.05

! PDep reaction: PDepNetwork #743 ! Flux pairs: CF2O(49), S(3387); O2(157), O(9); O2(157)+CF2O(49)(+M)=O(9)+S(3387)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.894e+01 -2.005e-02 -1.379e-02 -7.508e-03 / CHEB/ 2.412e+01 1.509e-02 1.032e-02 5.560e-03 / CHEB/ 2.556e-01 1.031e-03 7.422e-04 4.343e-04 / CHEB/ 6.803e-02 2.123e-04 1.493e-04 8.441e-05 / CHEB/ 2.065e-02 1.032e-06 1.439e-06 1.458e-06 / CHEB/ 7.990e-03 -2.677e-05 -1.840e-05 -9.994e-06 / DUPLICATE

12263.

⇔

PDepNetwork #743

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-13.4	-4.5	-1.3	+0.4
log₁₀(k(10 bar)/[mole,m,s])	-13.4	-4.5	-1.3	+0.4

Chebyshev(coeffs=[[-5.98382,-0.0240425,-0.0165117,-0.00896432],[13.0055,0.0157658,0.0107348,0.00574262],[0.332765,0.00050263,0.000385059,0.000245712],[0.0970676,0.000381412,0.000263323,0.000144266],[0.0285171,0.000203185,0.000141031,7.79391e-05],[0.00703439,0.000108901,7.56299e-05,4.18353e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #743 ! Flux pairs: CF2O(49), CF2O(49); O2(157), O2(4); O2(157)+CF2O(49)(+M)=O2(4)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.984e+00 -2.404e-02 -1.651e-02 -8.964e-03 / CHEB/ 1.301e+01 1.577e-02 1.073e-02 5.743e-03 / CHEB/ 3.328e-01 5.026e-04 3.851e-04 2.457e-04 / CHEB/ 9.707e-02 3.814e-04 2.633e-04 1.443e-04 / CHEB/ 2.852e-02 2.032e-04 1.410e-04 7.794e-05 / CHEB/ 7.034e-03 1.089e-04 7.563e-05 4.184e-05 / DUPLICATE

12676.

⇔

PDepNetwork #775

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-33.0	-12.0	-5.0	-1.6
log₁₀(k(10 bar)/[mole,m,s])	-33.0	-12.0	-5.0	-1.6

Chebyshev(coeffs=[[-24.1827,-0.0171198,-0.0118002,-0.00644594],[30.6685,0.0121279,0.00831476,0.00450087],[-0.0234177,0.00101564,0.000722249,0.000414916],[-0.0459442,0.000583574,0.00040478,0.00022346],[-0.0360695,0.000237208,0.00016521,9.18195e-05],[-0.0218109,7.15863e-05,5.01032e-05,2.80702e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 83.42
S298 (cal/mol*K) = 10.42
G298 (kcal/mol) = 80.31

! PDep reaction: PDepNetwork #775 ! Flux pairs: C2H2(23), C2H2O(625); CF2O(49), CF2(43); CF2O(49)+C2H2(23)(+M)=CF2(43)+C2H2O(625)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.418e+01 -1.712e-02 -1.180e-02 -6.446e-03 / CHEB/ 3.067e+01 1.213e-02 8.315e-03 4.501e-03 / CHEB/ -2.342e-02 1.016e-03 7.222e-04 4.149e-04 / CHEB/ -4.594e-02 5.836e-04 4.048e-04 2.235e-04 / CHEB/ -3.607e-02 2.372e-04 1.652e-04 9.182e-05 / CHEB/ -2.181e-02 7.159e-05 5.010e-05 2.807e-05 /

8899.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.7	+5.4	+5.9

Arrhenius(A=(0.00827,'m^3/(mol*s)'), n=2.525, Ea=(15.1211,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-4R!H-2C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-4R!H-2C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -13.56
S298 (cal/mol*K) = -33.01
G298 (kcal/mol) = -3.73

! Template reaction: R_Recombination ! Flux pairs: S(445), S(2577); O2(4), S(2577); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_N- ! Sp-5R!H-4R!H_N-Sp-4R!H-2C ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(445)=S(2577) 8.270000e+03 2.525 3.614

10035.

⇔

Intra_R_Add_Endocyclic

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+8.0	+9.2	+9.7

Arrhenius(A=(6.01304e+12,'s^-1'), n=-0.3725, Ea=(69.6427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_linear;doublebond_intra_CdCdd;radadd_intra] for rate rule [R5_linear;doublebond_intra_CdCdd;radadd_intra_O] Euclidian distance = 1.0 family: Intra_R_Add_Endocyclic""")

H298 (kcal/mol) = -9.87
S298 (cal/mol*K) = -5.31
G298 (kcal/mol) = -8.28

! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(2577), S(2583); ! Estimated using template [R5_linear;doublebond_intra_CdCdd;radadd_intra] for rate rule [R5_linear;doublebond_intra_CdCdd;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Endocyclic S(2577)=S(2583) 6.013036e+12 -0.372 16.645

13159.

⇔

PDepNetwork #801

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-63.7	-28.2	-16.2	-10.1
log₁₀(k(10 bar)/[mole,m,s])	-63.7	-28.2	-16.2	-10.1

Chebyshev(coeffs=[[-52.7926,-0.000462933,-0.000322169,-0.000178825],[52.0129,-4.41064e-05,-3.06878e-05,-1.70272e-05],[0.212639,-4.72804e-06,-3.28911e-06,-1.82452e-06],[0.0539216,3.75846e-07,2.61608e-07,1.45251e-07],[0.0150214,6.96664e-07,4.84703e-07,2.68927e-07],[0.00457391,4.76922e-07,3.31806e-07,1.84084e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 158.64
S298 (cal/mol*K) = 4.86
G298 (kcal/mol) = 157.19

! PDep reaction: PDepNetwork #801 ! Flux pairs: CF2O(49), S(3509); CF2O(49), CF2(43); CF2O(49)+CF2O(49)(+M)=CF2(43)+S(3509)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.279e+01 -4.629e-04 -3.222e-04 -1.788e-04 / CHEB/ 5.201e+01 -4.411e-05 -3.069e-05 -1.703e-05 / CHEB/ 2.126e-01 -4.728e-06 -3.289e-06 -1.825e-06 / CHEB/ 5.392e-02 3.758e-07 2.616e-07 1.453e-07 / CHEB/ 1.502e-02 6.967e-07 4.847e-07 2.689e-07 / CHEB/ 4.574e-03 4.769e-07 3.318e-07 1.841e-07 /

13546.

⇔

PDepNetwork #811

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-16.5	-5.5	-2.7	-1.8
log₁₀(k(10 bar)/[mole,m,s])	-16.5	-5.2	-2.1	-1.0

Chebyshev(coeffs=[[-9.61264,0.512051,-0.0712197,0.00497492],[15.5289,0.82678,-0.080475,-0.00477402],[-0.786518,0.440445,0.0106506,-0.0154892],[-0.418402,0.128046,0.045913,-0.00793117],[-0.168941,-0.0197859,0.030369,0.00304578],[-0.0406329,-0.0501047,0.00517074,0.00580663]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -30.17
S298 (cal/mol*K) = -40.05
G298 (kcal/mol) = -18.24

! PDep reaction: PDepNetwork #811 ! Flux pairs: HBR(92), S(1503); S(2262), S(1503); HBR(92)+S(2262)(+M)=S(1503)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.613e+00 5.121e-01 -7.122e-02 4.975e-03 / CHEB/ 1.553e+01 8.268e-01 -8.047e-02 -4.774e-03 / CHEB/ -7.865e-01 4.404e-01 1.065e-02 -1.549e-02 / CHEB/ -4.184e-01 1.280e-01 4.591e-02 -7.931e-03 / CHEB/ -1.689e-01 -1.979e-02 3.037e-02 3.046e-03 / CHEB/ -4.063e-02 -5.010e-02 5.171e-03 5.807e-03 /

8284.

⇔

PDepNetwork #147

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+1.8	+4.9	+5.8	+6.2
log₁₀(k(10 bar)/[mole,m,s])	+1.1	+4.8	+5.8	+6.3

Chebyshev(coeffs=[[8.10111,-1.03461,-0.0939662,0.00590834],[4.48044,1.08795,0.020783,-0.0197451],[0.0169983,0.131495,0.0928678,0.00265198],[-0.0812454,-0.139595,0.0120245,0.0144688],[0.00175923,-0.0733834,-0.0263206,0.00186888],[0.0228917,0.0012283,-0.013283,-0.00458111]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 5.16
S298 (cal/mol*K) = -4.66
G298 (kcal/mol) = 6.55

! PDep reaction: PDepNetwork #147 ! Flux pairs: CF3CCH(84), S(2262); CH3(19), H(8); CH3(19)+CF3CCH(84)(+M)=H(8)+S(2262)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.101e+00 -1.035e+00 -9.397e-02 5.908e-03 / CHEB/ 4.480e+00 1.088e+00 2.078e-02 -1.975e-02 / CHEB/ 1.700e-02 1.315e-01 9.287e-02 2.652e-03 / CHEB/ -8.125e-02 -1.396e-01 1.202e-02 1.447e-02 / CHEB/ 1.759e-03 -7.338e-02 -2.632e-02 1.869e-03 / CHEB/ 2.289e-02 1.228e-03 -1.328e-02 -4.581e-03 /

13547.

⇔

PDepNetwork #811

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-28.4	-11.9	-6.7	-4.2
log₁₀(k(10 bar)/[mole,m,s])	-29.0	-12.0	-6.7	-4.2

Chebyshev(coeffs=[[-20.4984,-0.721939,-0.195286,0.00774433],[24.0934,0.784549,0.158736,-0.0376194],[-0.103837,0.0516347,0.0783247,0.0271704],[-0.173375,-0.0848488,-0.0153957,0.0137644],[-0.0860745,-0.0421515,-0.0260619,-0.00542955],[-0.0279638,-0.00212551,-0.00801889,-0.0066509]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 72.78
S298 (cal/mol*K) = -0.25
G298 (kcal/mol) = 72.86

! PDep reaction: PDepNetwork #811 ! Flux pairs: S(2262), S(130); HBR(92), CH3(19); HBR(92)+S(2262)(+M)=CH3(19)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.050e+01 -7.219e-01 -1.953e-01 7.744e-03 / CHEB/ 2.409e+01 7.845e-01 1.587e-01 -3.762e-02 / CHEB/ -1.038e-01 5.163e-02 7.832e-02 2.717e-02 / CHEB/ -1.734e-01 -8.485e-02 -1.540e-02 1.376e-02 / CHEB/ -8.607e-02 -4.215e-02 -2.606e-02 -5.430e-03 / CHEB/ -2.796e-02 -2.126e-03 -8.019e-03 -6.651e-03 /

13562.

⇔

PDepNetwork #813

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+0.3	+2.9	+3.7	+4.1
log₁₀(k(10 bar)/[mole,m,s])	+0.3	+2.9	+3.7	+4.1

Chebyshev(coeffs=[[6.6714,-0.0191623,-0.0131544,-0.00713641],[3.6997,0.0202126,0.0138227,0.00745033],[-0.011335,7.18497e-05,0.000107801,0.000112365],[-0.0384571,-0.000834827,-0.000574628,-0.000313103],[-0.0145862,-0.000510324,-0.000354861,-0.000196702],[-0.0031404,-0.000146286,-0.000102853,-5.8047e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #813 ! Flux pairs: S(2262), S(2262); O2(157), O2(4); O2(157)+S(2262)(+M)=O2(4)+S(2262)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.671e+00 -1.916e-02 -1.315e-02 -7.136e-03 / CHEB/ 3.700e+00 2.021e-02 1.382e-02 7.450e-03 / CHEB/ -1.133e-02 7.185e-05 1.078e-04 1.124e-04 / CHEB/ -3.846e-02 -8.348e-04 -5.746e-04 -3.131e-04 / CHEB/ -1.459e-02 -5.103e-04 -3.549e-04 -1.967e-04 / CHEB/ -3.140e-03 -1.463e-04 -1.029e-04 -5.805e-05 / DUPLICATE

13625.

⇔

PDepNetwork #812

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-1.3	+2.0	+3.0	+3.6
log₁₀(k(10 bar)/[mole,m,s])	-1.3	+2.0	+3.0	+3.6

Chebyshev(coeffs=[[4.97134,-0.00631491,-0.00435131,-0.00237566],[5.0422,0.00788181,0.0054202,0.00294932],[-0.140762,-0.00180746,-0.0012333,-0.000662183],[0.0158999,-0.000346716,-0.000243164,-0.000136666],[0.0128543,3.49501e-05,2.32856e-05,1.19769e-05],[0.000837348,5.77438e-05,3.9927e-05,2.19253e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #812 ! Flux pairs: S(2262), S(2262); O2(157), O2(4); O2(157)+S(2262)(+M)=O2(4)+S(2262)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.971e+00 -6.315e-03 -4.351e-03 -2.376e-03 / CHEB/ 5.042e+00 7.882e-03 5.420e-03 2.949e-03 / CHEB/ -1.408e-01 -1.807e-03 -1.233e-03 -6.622e-04 / CHEB/ 1.590e-02 -3.467e-04 -2.432e-04 -1.367e-04 / CHEB/ 1.285e-02 3.495e-05 2.329e-05 1.198e-05 / CHEB/ 8.373e-04 5.774e-05 3.993e-05 2.193e-05 / DUPLICATE

14835.

⇔

PDepNetwork #777

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-37.8	-14.4	-6.7	-2.8
log₁₀(k(10 bar)/[mole,m,s])	-37.8	-14.5	-6.7	-2.8

Chebyshev(coeffs=[[-28.6816,-0.0562647,-0.0377164,-0.019632],[34.1968,0.0476136,0.0314651,0.0159555],[0.0170665,0.00665598,0.00473502,0.00271856],[-0.00653911,-0.00132341,-0.000798255,-0.000331856],[-0.00865529,-0.00159987,-0.00108263,-0.00057265],[-0.00638335,-0.000890149,-0.000619385,-0.00034358]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 106.43
S298 (cal/mol*K) = 3.86
G298 (kcal/mol) = 105.28

! PDep reaction: PDepNetwork #777 ! Flux pairs: CF2O(49), CF3(45); HF(38), OH(2); HF(38)+CF2O(49)(+M)=OH(2)+CF3(45)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.868e+01 -5.626e-02 -3.772e-02 -1.963e-02 / CHEB/ 3.420e+01 4.761e-02 3.147e-02 1.596e-02 / CHEB/ 1.707e-02 6.656e-03 4.735e-03 2.719e-03 / CHEB/ -6.539e-03 -1.323e-03 -7.983e-04 -3.319e-04 / CHEB/ -8.655e-03 -1.600e-03 -1.083e-03 -5.727e-04 / CHEB/ -6.383e-03 -8.901e-04 -6.194e-04 -3.436e-04 /

2385.

⇔

PDepNetwork #110

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-4.7	+4.3	+6.5	+7.2
log₁₀(k(10 bar)/[mole,m,s])	-4.7	+4.5	+7.0	+8.0

Chebyshev(coeffs=[[-4.0359,0.473974,-0.0646634,0.00248067],[12.7002,0.763432,-0.0750741,-0.0060435],[-0.706903,0.418958,-0.00223476,-0.0109718],[-0.351408,0.152486,0.0236601,-0.00424469],[-0.141267,0.0257032,0.0151906,0.00169796],[-0.0405635,-0.0095333,0.00253529,0.00211204]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -4.15
S298 (cal/mol*K) = 0.49
G298 (kcal/mol) = -4.29

! PDep reaction: PDepNetwork #110 ! Flux pairs: S(127), S(825); S(127)(+M)=S(825)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.036e+00 4.740e-01 -6.466e-02 2.481e-03 / CHEB/ 1.270e+01 7.634e-01 -7.507e-02 -6.043e-03 / CHEB/ -7.069e-01 4.190e-01 -2.235e-03 -1.097e-02 / CHEB/ -3.514e-01 1.525e-01 2.366e-02 -4.245e-03 / CHEB/ -1.413e-01 2.570e-02 1.519e-02 1.698e-03 / CHEB/ -4.056e-02 -9.533e-03 2.535e-03 2.112e-03 /

4565.

⇔

PDepNetwork #263

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.1	+6.8	+6.7	+6.4
log₁₀(k(10 bar)/[mole,m,s])	+4.3	+6.7	+7.0	+6.9

Chebyshev(coeffs=[[10.8889,-0.794475,-0.167257,0.00818897],[1.90373,1.57246,-0.0884617,-0.0270934],[-0.442179,0.558244,0.0539257,-0.0131365],[-0.339192,0.0883453,0.0345796,0.00410005],[-0.131594,-0.0255765,0.00326151,0.00250369],[-0.0277098,-0.0273877,-0.00358143,-0.00059382]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -45.67
S298 (cal/mol*K) = -21.34
G298 (kcal/mol) = -39.31

! PDep reaction: PDepNetwork #263 ! Flux pairs: H(8), S(825); CF3CCH(84), S(825); H(8)+CF3CCH(84)(+M)=S(825)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.089e+01 -7.945e-01 -1.673e-01 8.189e-03 / CHEB/ 1.904e+00 1.572e+00 -8.846e-02 -2.709e-02 / CHEB/ -4.422e-01 5.582e-01 5.393e-02 -1.314e-02 / CHEB/ -3.392e-01 8.835e-02 3.458e-02 4.100e-03 / CHEB/ -1.316e-01 -2.558e-02 3.262e-03 2.504e-03 / CHEB/ -2.771e-02 -2.739e-02 -3.581e-03 -5.938e-04 /

11288.

⇔

PDepNetwork #697

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-8.7	+1.1	+3.5	+4.4
log₁₀(k(10 bar)/[mole,m,s])	-9.1	+1.3	+4.2	+5.3

Chebyshev(coeffs=[[-8.23876,-0.0293971,-0.247804,0.00642701],[14.1924,1.64991,0.0558268,-0.0260272],[-0.736904,0.400912,0.0475141,0.00841111],[-0.385506,0.0605019,0.00329355,-0.000939548],[-0.124695,0.000109497,0.000769787,-0.00289066],[-0.0256684,-0.00653813,0.00199232,-3.58656e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -3.60
S298 (cal/mol*K) = 1.03
G298 (kcal/mol) = -3.91

! PDep reaction: PDepNetwork #697 ! Flux pairs: S(220), S(825); S(220)(+M)=S(825)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.239e+00 -2.940e-02 -2.478e-01 6.427e-03 / CHEB/ 1.419e+01 1.650e+00 5.583e-02 -2.603e-02 / CHEB/ -7.369e-01 4.009e-01 4.751e-02 8.411e-03 / CHEB/ -3.855e-01 6.050e-02 3.294e-03 -9.395e-04 / CHEB/ -1.247e-01 1.095e-04 7.698e-04 -2.891e-03 / CHEB/ -2.567e-02 -6.538e-03 1.992e-03 -3.587e-05 /

11302.

⇔

PDepNetwork #699

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-2.5	+1.8	+2.7	+2.8
log₁₀(k(10 bar)/[mole,m,s])	-3.6	+1.5	+2.9	+3.3

Chebyshev(coeffs=[[3.5595,-1.25922,-0.28727,-0.00658594],[5.87111,2.04526,0.0689538,-0.0169373],[-0.328141,0.445271,0.037509,0.00220082],[-0.292835,0.0666122,0.00833399,-0.00473664],[-0.108916,-0.0078855,0.00510544,-0.000162293],[-0.0233829,-0.0182499,0.000470853,0.00122555]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -36.33
S298 (cal/mol*K) = -32.96
G298 (kcal/mol) = -26.50

! PDep reaction: PDepNetwork #699 ! Flux pairs: CF3(45), S(825); C2H2(23), S(825); CF3(45)+C2H2(23)(+M)=S(825)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.560e+00 -1.259e+00 -2.873e-01 -6.586e-03 / CHEB/ 5.871e+00 2.045e+00 6.895e-02 -1.694e-02 / CHEB/ -3.281e-01 4.453e-01 3.751e-02 2.201e-03 / CHEB/ -2.928e-01 6.661e-02 8.334e-03 -4.737e-03 / CHEB/ -1.089e-01 -7.885e-03 5.105e-03 -1.623e-04 / CHEB/ -2.338e-02 -1.825e-02 4.709e-04 1.226e-03 /

5808.

⇔

PDepNetwork #167

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.9	+4.0	+4.2	+4.1
log₁₀(k(10 bar)/[mole,m,s])	+3.0	+4.4	+4.8	+4.9

Chebyshev(coeffs=[[8.84577,0.719645,-0.165392,0.00825976],[1.22768,0.841055,-0.0800322,-0.0413294],[-0.0713294,0.235191,0.0782516,-0.0296543],[-0.0752655,0.0616684,0.0546151,0.00220094],[-0.0644969,0.0327341,0.0190201,0.00806473],[-0.0275471,-0.00251402,0.00903791,0.00661989]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -17.53
S298 (cal/mol*K) = -27.46
G298 (kcal/mol) = -9.35

! PDep reaction: PDepNetwork #167 ! Flux pairs: CF3O2(404), S(1097); 2-BTP(1), S(1097); CF3O2(404)+2-BTP(1)(+M)=S(1097)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.846e+00 7.196e-01 -1.654e-01 8.260e-03 / CHEB/ 1.228e+00 8.411e-01 -8.003e-02 -4.133e-02 / CHEB/ -7.133e-02 2.352e-01 7.825e-02 -2.965e-02 / CHEB/ -7.527e-02 6.167e-02 5.462e-02 2.201e-03 / CHEB/ -6.450e-02 3.273e-02 1.902e-02 8.065e-03 / CHEB/ -2.755e-02 -2.514e-03 9.038e-03 6.620e-03 /

15258.

⇔

PDepNetwork #940

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-16.9	-1.1	+3.6	+5.6
log₁₀(k(10 bar)/[mole,m,s])	-16.1	-0.2	+4.5	+6.5

Chebyshev(coeffs=[[-15.1432,1.68366,-0.177193,-0.0626907],[22.5968,0.163453,0.0794071,0.0165517],[-0.361879,0.00976551,0.0128425,0.0110767],[-0.303276,0.061824,0.0309388,0.00761588],[-0.189907,0.0426799,0.0227711,0.00678436],[-0.0632952,0.00124865,0.00234035,0.0024242]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 73.68
S298 (cal/mol*K) = 39.66
G298 (kcal/mol) = 61.86

! PDep reaction: PDepNetwork #940 ! Flux pairs: S(1097), CF3O2(404); S(1097), S(164); S(1097)(+M)=CF3O2(404)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.514e+01 1.684e+00 -1.772e-01 -6.269e-02 / CHEB/ 2.260e+01 1.635e-01 7.941e-02 1.655e-02 / CHEB/ -3.619e-01 9.766e-03 1.284e-02 1.108e-02 / CHEB/ -3.033e-01 6.182e-02 3.094e-02 7.616e-03 / CHEB/ -1.899e-01 4.268e-02 2.277e-02 6.784e-03 / CHEB/ -6.330e-02 1.249e-03 2.340e-03 2.424e-03 /

5547.

⇔

F_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.3	+0.9	+3.4	+5.0

Arrhenius(A=(1.57538e-15,'m^3/(mol*s)'), n=6.62238, Ea=(80.4687,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.15717456069730484, var=3.156661768269706, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F',), comment="""Estimated from node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F""")

H298 (kcal/mol) = -27.49
S298 (cal/mol*K) = 11.38
G298 (kcal/mol) = -30.88

! Template reaction: F_Abstraction ! Flux pairs: H(8), HF(38); FCBr(1603), CH2Br(453); ! Estimated from node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F H(8)+FCBr(1603)=HF(38)+CH2Br(453) 1.575380e-09 6.622 19.232

5871.

⇔

F_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.8	-2.8	+0.5	+2.3

Arrhenius(A=(8.67688e-08,'m^3/(mol*s)'), n=4.02421, Ea=(149.733,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.03622182472569564, var=0.05143841760517488, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0',), comment="""Estimated from node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0""")

H298 (kcal/mol) = -10.14
S298 (cal/mol*K) = 0.76
G298 (kcal/mol) = -10.36

! Template reaction: F_Abstraction ! Flux pairs: S(129), S(125); FCBr(1603), CH2Br(453); ! Estimated from node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0 FCBr(1603)+S(129)=CH2Br(453)+S(125) 8.676880e-02 4.024 35.787

7250.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.5	+7.6	+7.6

Arrhenius(A=(5.74854e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(12.006,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -39.31
S298 (cal/mol*K) = -13.07
G298 (kcal/mol) = -35.41

! Template reaction: Disproportionation-Y ! Flux pairs: S(140), S(835); CH2Br(453), FCBr(1603); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CH2Br(453)+S(140)=FCBr(1603)+S(835) 5.748540e+15 -0.546 2.870

15441.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.8	+7.8	+7.8

Arrhenius(A=(5.74854e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(5.54891,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -49.44
S298 (cal/mol*K) = -12.31
G298 (kcal/mol) = -45.77

! Template reaction: Disproportionation-Y ! Flux pairs: S(140), S(835); S(129), S(125); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 S(129)+S(140)=S(125)+S(835) 5.748540e+15 -0.546 1.326

15544.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.8	+7.6	+7.4

Arrhenius(A=(4.23e+15,'m^3/(mol*s)'), n=-2.4, Ea=(11.7831,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R_Ext-2R!H-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -66.79
S298 (cal/mol*K) = -1.69
G298 (kcal/mol) = -66.29

! Template reaction: Disproportionation-Y ! Flux pairs: S(140), S(835); H(8), HF(38); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 3.0 H(8)+S(140)=HF(38)+S(835) 4.230000e+21 -2.400 2.816

15961.

⇔

PDepNetwork #967

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.4	+5.2	+5.6	+5.8
log₁₀(k(10 bar)/[mole,m,s])	+4.4	+5.2	+5.6	+5.8

Chebyshev(coeffs=[[10.7307,-0.00202514,-0.00140827,-0.000780684],[0.987958,-0.000203737,-0.000141532,-7.83267e-05],[0.239147,-0.000487471,-0.000338653,-0.000187433],[0.0339774,1.68885e-05,1.17602e-05,6.53411e-06],[-0.0109525,9.66718e-05,6.71947e-05,3.72225e-05],[-0.0148198,0.000103458,7.18664e-05,3.97692e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #967 ! Flux pairs: S(835), S(835); O2(157), O2(4); O2(157)+S(835)(+M)=O2(4)+S(835)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.073e+01 -2.025e-03 -1.408e-03 -7.807e-04 / CHEB/ 9.880e-01 -2.037e-04 -1.415e-04 -7.833e-05 / CHEB/ 2.391e-01 -4.875e-04 -3.387e-04 -1.874e-04 / CHEB/ 3.398e-02 1.689e-05 1.176e-05 6.534e-06 / CHEB/ -1.095e-02 9.667e-05 6.719e-05 3.722e-05 / CHEB/ -1.482e-02 1.035e-04 7.187e-05 3.977e-05 / DUPLICATE

16917.

⇔

PDepNetwork #966

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.0	+5.9	+6.1	+6.1
log₁₀(k(10 bar)/[mole,m,s])	+4.9	+5.8	+6.0	+6.1

Chebyshev(coeffs=[[11.0269,-0.254409,-0.142346,-0.0505005],[1.1599,0.198437,0.102687,0.0281624],[0.0238317,0.0470932,0.0262326,0.0092954],[-0.0504914,-0.0297936,-0.0113305,0.000849062],[-0.027625,-0.000350698,-0.000993435,-0.000938864],[-0.0202085,0.00483379,0.00178287,-0.000148107]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #966 ! Flux pairs: S(835), S(835); O2(157), O2(4); O2(157)+S(835)(+M)=O2(4)+S(835)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.103e+01 -2.544e-01 -1.423e-01 -5.050e-02 / CHEB/ 1.160e+00 1.984e-01 1.027e-01 2.816e-02 / CHEB/ 2.383e-02 4.709e-02 2.623e-02 9.295e-03 / CHEB/ -5.049e-02 -2.979e-02 -1.133e-02 8.491e-04 / CHEB/ -2.763e-02 -3.507e-04 -9.934e-04 -9.389e-04 / CHEB/ -2.021e-02 4.834e-03 1.783e-03 -1.481e-04 / DUPLICATE

17084.

⇔

PDepNetwork #1048

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+8.3	+9.0	+8.6	+8.1
log₁₀(k(10 bar)/[mole,m,s])	+9.3	+10.1	+9.9	+9.5

Chebyshev(coeffs=[[7.90511,2.1337,-0.1255,-0.0360076],[0.644765,0.593063,-0.000578474,0.0311802],[-0.624167,0.340246,-0.0369613,-0.00106749],[-0.333046,0.182886,-0.011481,-0.00833415],[-0.159001,0.0696412,0.00716974,-0.00574792],[-0.0658098,0.00777834,0.0109441,-0.00116152]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -58.27
S298 (cal/mol*K) = -10.35
G298 (kcal/mol) = -55.19

! PDep reaction: PDepNetwork #1048 ! Flux pairs: S(4530), S(835); S(4530)(+M)=S(835)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.905e+00 2.134e+00 -1.255e-01 -3.601e-02 / CHEB/ 6.448e-01 5.931e-01 -5.785e-04 3.118e-02 / CHEB/ -6.242e-01 3.402e-01 -3.696e-02 -1.067e-03 / CHEB/ -3.330e-01 1.829e-01 -1.148e-02 -8.334e-03 / CHEB/ -1.590e-01 6.964e-02 7.170e-03 -5.748e-03 / CHEB/ -6.581e-02 7.778e-03 1.094e-02 -1.162e-03 /

17253.

⇔

PDepNetwork #1074

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.7	+8.8	+8.7	+8.5
log₁₀(k(10 bar)/[mole,m,s])	+8.3	+9.7	+9.7	+9.5

Chebyshev(coeffs=[[7.30586,1.41051,-0.173482,-0.00427129],[1.76468,0.713867,0.170179,-0.0193222],[-0.448151,-0.0594449,0.0370043,0.0273442],[-0.200068,-0.0812599,-0.0324159,0.00124548],[-0.0760137,-0.00729487,-0.0134823,-0.00755556],[-0.00772324,0.0126279,0.00353708,-0.00182926]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 6.61
S298 (cal/mol*K) = 31.00
G298 (kcal/mol) = -2.63

! PDep reaction: PDepNetwork #1074 ! Flux pairs: S(1392), CF2(43); S(1392), CF3CCH(84); S(1392)(+M)=CF2(43)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.306e+00 1.411e+00 -1.735e-01 -4.271e-03 / CHEB/ 1.765e+00 7.139e-01 1.702e-01 -1.932e-02 / CHEB/ -4.482e-01 -5.944e-02 3.700e-02 2.734e-02 / CHEB/ -2.001e-01 -8.126e-02 -3.242e-02 1.245e-03 / CHEB/ -7.601e-02 -7.295e-03 -1.348e-02 -7.556e-03 / CHEB/ -7.723e-03 1.263e-02 3.537e-03 -1.829e-03 /

11754.

⇔

PDepNetwork #509

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.4	+4.6	+5.0	+5.1
log₁₀(k(10 bar)/[mole,m,s])	+3.5	+6.2	+6.8	+7.0

Chebyshev(coeffs=[[1.9376,2.76406,-0.289074,-0.0378939],[3.69407,1.06638,0.175036,-0.00852429],[-0.482898,0.0977818,0.0245956,0.00284034],[-0.0727891,-0.0631658,-0.0114819,-0.0034499],[-0.0469152,-0.0170188,-0.00176679,-0.0017438],[-0.0314746,0.00527588,0.00602222,0.00113055]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -4.93
S298 (cal/mol*K) = -8.87
G298 (kcal/mol) = -2.29

! PDep reaction: PDepNetwork #509 ! Flux pairs: S(1397), S(1392); S(1397)(+M)=S(1392)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.938e+00 2.764e+00 -2.891e-01 -3.789e-02 / CHEB/ 3.694e+00 1.066e+00 1.750e-01 -8.524e-03 / CHEB/ -4.829e-01 9.778e-02 2.460e-02 2.840e-03 / CHEB/ -7.279e-02 -6.317e-02 -1.148e-02 -3.450e-03 / CHEB/ -4.692e-02 -1.702e-02 -1.767e-03 -1.744e-03 / CHEB/ -3.147e-02 5.276e-03 6.022e-03 1.131e-03 /

17200.

⇔

PDepNetwork #1074

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+9.7	+8.2	+7.0	+6.2
log₁₀(k(10 bar)/[mole,m,s])	+10.8	+9.9	+8.9	+8.1

Chebyshev(coeffs=[[8.6434,2.83559,-0.121475,0.0102076],[-1.89126,0.986774,0.00537684,-0.0238373],[-0.86003,0.236868,0.07758,-0.00807534],[-0.239576,-0.0445593,0.0320839,0.0103518],[-0.0579556,-0.0528753,-0.00519814,0.00596471],[0.00142005,-0.0097281,-0.00850372,-0.000770534]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -38.62
S298 (cal/mol*K) = -8.61
G298 (kcal/mol) = -36.05

! PDep reaction: PDepNetwork #1074 ! Flux pairs: S(1392), C4HF5(943); S(1392)(+M)=C4HF5(943)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.643e+00 2.836e+00 -1.215e-01 1.021e-02 / CHEB/ -1.891e+00 9.868e-01 5.377e-03 -2.384e-02 / CHEB/ -8.600e-01 2.369e-01 7.758e-02 -8.075e-03 / CHEB/ -2.396e-01 -4.456e-02 3.208e-02 1.035e-02 / CHEB/ -5.796e-02 -5.288e-02 -5.198e-03 5.965e-03 / CHEB/ 1.420e-03 -9.728e-03 -8.504e-03 -7.705e-04 /

12382.

⇔

PDepNetwork #745

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-59.8	-26.5	-15.6	-10.2
log₁₀(k(10 bar)/[mole,m,s])	-59.8	-26.5	-15.6	-10.2

Chebyshev(coeffs=[[-49.5093,-0.00809513,-0.00560315,-0.00308226],[48.8422,0.0074025,0.00511838,0.00281067],[-0.240036,0.00211057,0.00146257,0.000806124],[-0.0781668,-0.00139236,-0.000957497,-0.000520983],[-0.0463803,-0.000155908,-0.00011004,-6.24823e-05],[-0.0180114,2.71822e-05,1.75653e-05,8.51601e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 151.93
S298 (cal/mol*K) = 3.17
G298 (kcal/mol) = 150.99

! PDep reaction: PDepNetwork #745 ! Flux pairs: CF3CCH(84), S(1392); CF2O(49), O(9); CF2O(49)+CF3CCH(84)(+M)=O(9)+S(1392)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.951e+01 -8.095e-03 -5.603e-03 -3.082e-03 / CHEB/ 4.884e+01 7.403e-03 5.118e-03 2.811e-03 / CHEB/ -2.400e-01 2.111e-03 1.463e-03 8.061e-04 / CHEB/ -7.817e-02 -1.392e-03 -9.575e-04 -5.210e-04 / CHEB/ -4.638e-02 -1.559e-04 -1.100e-04 -6.248e-05 / CHEB/ -1.801e-02 2.718e-05 1.757e-05 8.516e-06 /

16981.

⇔

PDepNetwork #958

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-13.9	+0.8	+5.0	+6.6
log₁₀(k(10 bar)/[mole,m,s])	-14.0	+0.9	+5.5	+7.4

Chebyshev(coeffs=[[-12.3485,0.330141,-0.135877,-0.0318345],[20.7614,0.882014,-0.0318418,0.0279958],[-0.536957,0.509516,-0.0370577,-0.00774474],[-0.415607,0.242296,0.00597915,-0.0121961],[-0.215135,0.0707408,0.0213003,-0.00530114],[-0.0832918,-0.00478547,0.0146971,0.00147084]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -1.55
S298 (cal/mol*K) = 1.58
G298 (kcal/mol) = -2.02

! PDep reaction: PDepNetwork #958 ! Flux pairs: S(835), S(5015); S(835)(+M)=S(5015)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.235e+01 3.301e-01 -1.359e-01 -3.183e-02 / CHEB/ 2.076e+01 8.820e-01 -3.184e-02 2.800e-02 / CHEB/ -5.370e-01 5.095e-01 -3.706e-02 -7.745e-03 / CHEB/ -4.156e-01 2.423e-01 5.979e-03 -1.220e-02 / CHEB/ -2.151e-01 7.074e-02 2.130e-02 -5.301e-03 / CHEB/ -8.329e-02 -4.785e-03 1.470e-02 1.471e-03 /

17085.

⇔

PDepNetwork #1048

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+8.3	+9.1	+8.8	+8.3
log₁₀(k(10 bar)/[mole,m,s])	+9.3	+10.1	+10.0	+9.7

Chebyshev(coeffs=[[7.96096,2.09957,-0.126635,-0.0359741],[0.745909,0.535813,-0.00516211,0.031483],[-0.549521,0.308779,-0.0455958,-0.0006911],[-0.289477,0.177169,-0.0209741,-0.00875581],[-0.140983,0.0790542,0.00147626,-0.00737552],[-0.0632678,0.0204942,0.010856,-0.00337428]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -59.83
S298 (cal/mol*K) = -8.77
G298 (kcal/mol) = -57.21

! PDep reaction: PDepNetwork #1048 ! Flux pairs: S(4530), S(5015); S(4530)(+M)=S(5015)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.961e+00 2.100e+00 -1.266e-01 -3.597e-02 / CHEB/ 7.459e-01 5.358e-01 -5.162e-03 3.148e-02 / CHEB/ -5.495e-01 3.088e-01 -4.560e-02 -6.911e-04 / CHEB/ -2.895e-01 1.772e-01 -2.097e-02 -8.756e-03 / CHEB/ -1.410e-01 7.905e-02 1.476e-03 -7.376e-03 / CHEB/ -6.327e-02 2.049e-02 1.086e-02 -3.374e-03 /

17778.

⇔

PDepNetwork #1083

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.6	+4.3	+5.0	+5.3
log₁₀(k(10 bar)/[mole,m,s])	+2.6	+4.3	+5.0	+5.3

Chebyshev(coeffs=[[9.01072,-0.00132367,-0.000920693,-0.000510599],[2.26543,-0.000375395,-0.000261019,-0.000144672],[0.234983,-0.000340871,-0.000236908,-0.000131212],[0.0301794,2.48269e-05,1.72618e-05,9.56688e-06],[-0.0111188,8.93491e-05,6.21071e-05,3.44062e-05],[-0.0138212,8.17399e-05,5.68015e-05,3.14521e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #1083 ! Flux pairs: S(5015), S(5015); O2(157), O2(4); O2(157)+S(5015)(+M)=O2(4)+S(5015)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.011e+00 -1.324e-03 -9.207e-04 -5.106e-04 / CHEB/ 2.265e+00 -3.754e-04 -2.610e-04 -1.447e-04 / CHEB/ 2.350e-01 -3.409e-04 -2.369e-04 -1.312e-04 / CHEB/ 3.018e-02 2.483e-05 1.726e-05 9.567e-06 / CHEB/ -1.112e-02 8.935e-05 6.211e-05 3.441e-05 / CHEB/ -1.382e-02 8.174e-05 5.680e-05 3.145e-05 / DUPLICATE

17817.

⇔

PDepNetwork #1082

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.0	+4.2	+5.1	+5.6
log₁₀(k(10 bar)/[mole,m,s])	+2.0	+4.2	+5.1	+5.6

Chebyshev(coeffs=[[8.47538,-0.0234063,-0.0160752,-0.00872783],[3.07138,0.0163656,0.011152,0.00597399],[0.253178,0.000858756,0.000632149,0.000382182],[0.0599605,0.000588216,0.000406882,0.00022362],[0.00907113,0.00030504,0.000211916,0.000117287],[-0.00337939,0.000148194,0.000103126,5.72347e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #1082 ! Flux pairs: S(5015), S(5015); O2(157), O2(4); O2(157)+S(5015)(+M)=O2(4)+S(5015)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.475e+00 -2.341e-02 -1.608e-02 -8.728e-03 / CHEB/ 3.071e+00 1.637e-02 1.115e-02 5.974e-03 / CHEB/ 2.532e-01 8.588e-04 6.321e-04 3.822e-04 / CHEB/ 5.996e-02 5.882e-04 4.069e-04 2.236e-04 / CHEB/ 9.071e-03 3.050e-04 2.119e-04 1.173e-04 / CHEB/ -3.379e-03 1.482e-04 1.031e-04 5.723e-05 / DUPLICATE

2190.

⇔

PDepNetwork #33

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-2.6	+2.3	+4.0	+4.9
log₁₀(k(10 bar)/[mole,m,s])	-2.7	+2.3	+4.0	+4.9

Chebyshev(coeffs=[[4.12286,-0.0596065,-0.0395699,-0.0202396],[7.15446,0.0580179,0.0380599,0.0190394],[0.164922,0.00535061,0.00389723,0.00231624],[0.0375761,-0.00438923,-0.00281681,-0.00134892],[0.00136003,-0.00282748,-0.00191445,-0.00101392],[-0.00566984,-0.000495748,-0.00037683,-0.000237573]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 20.39
S298 (cal/mol*K) = -4.05
G298 (kcal/mol) = 21.60

! PDep reaction: PDepNetwork #33 ! Flux pairs: CF3(45), CF3O(48); O2(4), O(9); O2(4)+CF3(45)(+M)=O(9)+CF3O(48)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.123e+00 -5.961e-02 -3.957e-02 -2.024e-02 / CHEB/ 7.154e+00 5.802e-02 3.806e-02 1.904e-02 / CHEB/ 1.649e-01 5.351e-03 3.897e-03 2.316e-03 / CHEB/ 3.758e-02 -4.389e-03 -2.817e-03 -1.349e-03 / CHEB/ 1.360e-03 -2.827e-03 -1.914e-03 -1.014e-03 / CHEB/ -5.670e-03 -4.957e-04 -3.768e-04 -2.376e-04 /

3297.

⇔

PDepNetwork #165

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-13.3	-0.5	+3.5	+5.5
log₁₀(k(10 bar)/[mole,m,s])	-12.3	+0.5	+4.5	+6.5

Chebyshev(coeffs=[[-11.8608,1.93558,-0.0427153,-0.0218003],[18.8712,0.0582659,0.0381189,0.0189706],[-0.296009,0.00826412,0.00579645,0.00325448],[-0.0808308,-0.00343267,-0.00214824,-0.000975659],[0.00348334,-0.00321814,-0.00214779,-0.00110877],[0.0211834,-0.000971215,-0.000692501,-0.000398922]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 61.07
S298 (cal/mol*K) = 32.43
G298 (kcal/mol) = 51.40

! PDep reaction: PDepNetwork #165 ! Flux pairs: CF3O2(404), O(9); CF3O2(404), CF3O(48); CF3O2(404)(+M)=O(9)+CF3O(48)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.186e+01 1.936e+00 -4.272e-02 -2.180e-02 / CHEB/ 1.887e+01 5.827e-02 3.812e-02 1.897e-02 / CHEB/ -2.960e-01 8.264e-03 5.796e-03 3.254e-03 / CHEB/ -8.083e-02 -3.433e-03 -2.148e-03 -9.757e-04 / CHEB/ 3.483e-03 -3.218e-03 -2.148e-03 -1.109e-03 / CHEB/ 2.118e-02 -9.712e-04 -6.925e-04 -3.989e-04 /

5814.

⇔

PDepNetwork #167

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.3	+4.2	+5.0	+5.4
log₁₀(k(10 bar)/[mole,m,s])	+1.4	+3.8	+4.7	+5.3

Chebyshev(coeffs=[[8.34012,-1.14008,-0.194808,0.00700455],[2.97072,0.835796,-0.037497,-0.0538496],[0.154527,0.138672,0.103418,-0.0158515],[0.0772136,0.0397,0.0441207,0.0127582],[0.0394791,0.0417121,0.0116651,0.00717812],[-0.0145956,0.000643975,0.0071439,0.00474339]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -25.11
S298 (cal/mol*K) = -1.64
G298 (kcal/mol) = -24.62

! PDep reaction: PDepNetwork #167 ! Flux pairs: 2-BTP(1), S(161); CF3O2(404), CF3O(48); CF3O2(404)+2-BTP(1)(+M)=CF3O(48)+S(161)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.340e+00 -1.140e+00 -1.948e-01 7.005e-03 / CHEB/ 2.971e+00 8.358e-01 -3.750e-02 -5.385e-02 / CHEB/ 1.545e-01 1.387e-01 1.034e-01 -1.585e-02 / CHEB/ 7.721e-02 3.970e-02 4.412e-02 1.276e-02 / CHEB/ 3.948e-02 4.171e-02 1.167e-02 7.178e-03 / CHEB/ -1.460e-02 6.440e-04 7.144e-03 4.743e-03 /

5819.

⇔

PDepNetwork #167

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-7.6	+0.5	+3.3	+4.6
log₁₀(k(10 bar)/[mole,m,s])	-7.9	+0.2	+3.1	+4.6

Chebyshev(coeffs=[[-0.704575,-0.492175,-0.233128,-0.0514832],[11.9604,0.327216,0.119786,-0.00343307],[0.130438,0.0270148,0.0333682,0.0213433],[0.052573,0.0631714,0.0284605,0.00635633],[0.00844947,0.0439594,0.0212687,0.00449409],[-0.0222059,-0.00211977,0.00267759,0.00398977]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 32.56
S298 (cal/mol*K) = 8.66
G298 (kcal/mol) = 29.98

! PDep reaction: PDepNetwork #167 ! Flux pairs: 2-BTP(1), S(200); CF3O2(404), CF3O(48); CF3O2(404)+2-BTP(1)(+M)=CF3O(48)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.046e-01 -4.922e-01 -2.331e-01 -5.148e-02 / CHEB/ 1.196e+01 3.272e-01 1.198e-01 -3.433e-03 / CHEB/ 1.304e-01 2.701e-02 3.337e-02 2.134e-02 / CHEB/ 5.257e-02 6.317e-02 2.846e-02 6.356e-03 / CHEB/ 8.449e-03 4.396e-02 2.127e-02 4.494e-03 / CHEB/ -2.221e-02 -2.120e-03 2.678e-03 3.990e-03 /

11986.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.3	+8.1	+8.0	+8.0

Arrhenius(A=(5.74854e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -93.14
S298 (cal/mol*K) = -4.42
G298 (kcal/mol) = -91.83

! Template reaction: Disproportionation-Y ! Flux pairs: S(129), S(125); CF3O(48), CF2O(49); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CF3O(48)+S(129)=CF2O(49)+S(125) 5.748540e+15 -0.546 0.000

12031.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 8 CF3O_r423 + H_r1 <=> ODC(F)F_p23 + F_p41 in Disproportionation-Y/training This reaction matched rate rule [Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_N-2R!H->C] family: Disproportionation-Y""")

H298 (kcal/mol) = -110.50
S298 (cal/mol*K) = 6.20
G298 (kcal/mol) = -112.34

! Template reaction: Disproportionation-Y ! Flux pairs: CF3O(48), CF2O(49); H(8), HF(38); ! Matched reaction 8 CF3O_r423 + H_r1 <=> ODC(F)F_p23 + F_p41 in Disproportionation-Y/training ! This reaction matched rate rule [Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_N-2R!H->C] ! family: Disproportionation-Y H(8)+CF3O(48)=HF(38)+CF2O(49) 1.000000e+14 0.000 0.000

14838.

⇔

PDepNetwork #777

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-42.4	-17.9	-9.5	-5.3
log₁₀(k(10 bar)/[mole,m,s])	-42.5	-17.9	-9.5	-5.3

Chebyshev(coeffs=[[-33.0411,-0.0452148,-0.0305291,-0.0160956],[36.0415,0.0396403,0.0264814,0.0136973],[0.196624,0.00529405,0.00376287,0.00215847],[0.0659415,-0.00135631,-0.000856678,-0.000396305],[0.016846,-0.00135569,-0.000925379,-0.000497006],[0.00208501,-0.000672425,-0.000470307,-0.000263117]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 110.50
S298 (cal/mol*K) = -6.20
G298 (kcal/mol) = 112.34

! PDep reaction: PDepNetwork #777 ! Flux pairs: CF2O(49), CF3O(48); HF(38), H(8); HF(38)+CF2O(49)(+M)=H(8)+CF3O(48)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.304e+01 -4.521e-02 -3.053e-02 -1.610e-02 / CHEB/ 3.604e+01 3.964e-02 2.648e-02 1.370e-02 / CHEB/ 1.966e-01 5.294e-03 3.763e-03 2.158e-03 / CHEB/ 6.594e-02 -1.356e-03 -8.567e-04 -3.963e-04 / CHEB/ 1.685e-02 -1.356e-03 -9.254e-04 -4.970e-04 / CHEB/ 2.085e-03 -6.724e-04 -4.703e-04 -2.631e-04 /

15263.

⇔

PDepNetwork #940

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.8	+8.9	+9.4	+9.4
log₁₀(k(10 bar)/[mole,m,s])	+5.8	+9.1	+10.0	+10.2

Chebyshev(coeffs=[[5.77267,0.561423,-0.11696,2.55286e-05],[4.14165,0.826925,-0.118575,-0.0228113],[-0.406763,0.353877,0.0264774,-0.0312812],[-0.184226,0.0986281,0.0568496,-0.0112374],[-0.0862914,0.0212903,0.0323397,0.00408989],[-0.0339696,-0.00848962,0.0144522,0.00743732]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -7.58
S298 (cal/mol*K) = 25.82
G298 (kcal/mol) = -15.27

! PDep reaction: PDepNetwork #940 ! Flux pairs: S(1097), CF3O(48); S(1097), S(161); S(1097)(+M)=CF3O(48)+S(161)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.773e+00 5.614e-01 -1.170e-01 2.553e-05 / CHEB/ 4.142e+00 8.269e-01 -1.186e-01 -2.281e-02 / CHEB/ -4.068e-01 3.539e-01 2.648e-02 -3.128e-02 / CHEB/ -1.842e-01 9.863e-02 5.685e-02 -1.124e-02 / CHEB/ -8.629e-02 2.129e-02 3.234e-02 4.090e-03 / CHEB/ -3.397e-02 -8.490e-03 1.445e-02 7.437e-03 /

15268.

⇔

PDepNetwork #940

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-7.5	+3.6	+6.8	+8.1
log₁₀(k(10 bar)/[mole,m,s])	-6.9	+4.3	+7.6	+9.0

Chebyshev(coeffs=[[-6.46351,1.46474,-0.248478,-0.0507325],[15.8477,0.310871,0.108041,-0.00832848],[-0.295086,0.040853,0.0364844,0.0181571],[-0.224404,0.0762027,0.0319683,0.00464952],[-0.148363,0.0506078,0.0230427,0.00371011],[-0.0517173,-0.000536275,0.00410089,0.00466222]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 50.09
S298 (cal/mol*K) = 36.12
G298 (kcal/mol) = 39.33

! PDep reaction: PDepNetwork #940 ! Flux pairs: S(1097), CF3O(48); S(1097), S(200); S(1097)(+M)=CF3O(48)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.464e+00 1.465e+00 -2.485e-01 -5.073e-02 / CHEB/ 1.585e+01 3.109e-01 1.080e-01 -8.328e-03 / CHEB/ -2.951e-01 4.085e-02 3.648e-02 1.816e-02 / CHEB/ -2.244e-01 7.620e-02 3.197e-02 4.650e-03 / CHEB/ -1.484e-01 5.061e-02 2.304e-02 3.710e-03 / CHEB/ -5.172e-02 -5.363e-04 4.101e-03 4.662e-03 /

15746.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.3	+8.1	+8.0	+8.0

H298 (kcal/mol) = -83.01
S298 (cal/mol*K) = -5.18
G298 (kcal/mol) = -81.46

! Template reaction: Disproportionation-Y ! Flux pairs: CF3O(48), CF2O(49); CH2Br(453), FCBr(1603); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CF3O(48)+CH2Br(453)=CF2O(49)+FCBr(1603) 5.748540e+15 -0.546 0.000

18047.

⇔

PDepNetwork #1160

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-28.5	-7.0	-0.1	+3.0
log₁₀(k(10 bar)/[mole,m,s])	-28.5	-6.8	+0.1	+3.5

Chebyshev(coeffs=[[-25.8918,0.293367,-0.0608387,0.00588061],[31.2398,0.463289,-0.0732848,-0.00106164],[-0.322877,0.260466,-0.0142096,-0.00806807],[-0.193733,0.111854,0.0105809,-0.00459463],[-0.0983445,0.0370203,0.0111721,-0.00012889],[-0.0468583,0.00857359,0.00553297,0.00136701]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 98.74
S298 (cal/mol*K) = 32.01
G298 (kcal/mol) = 89.20

! PDep reaction: PDepNetwork #1160 ! Flux pairs: CF3O(48), O(9); CF3O(48), CF3(45); CF3O(48)(+M)=O(9)+CF3(45)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.589e+01 2.934e-01 -6.084e-02 5.881e-03 / CHEB/ 3.124e+01 4.633e-01 -7.328e-02 -1.062e-03 / CHEB/ -3.229e-01 2.605e-01 -1.421e-02 -8.068e-03 / CHEB/ -1.937e-01 1.119e-01 1.058e-02 -4.595e-03 / CHEB/ -9.834e-02 3.702e-02 1.117e-02 -1.289e-04 / CHEB/ -4.686e-02 8.574e-03 5.533e-03 1.367e-03 /

260.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.2	+4.3	+3.8	+3.4
log₁₀(k(10 bar)/[mole,m,s])	+6.2	+5.3	+4.8	+4.4

ThirdBody(arrheniusLow=Arrhenius(A=(1.7e+21,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 9.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = -136.11
S298 (cal/mol*K) = -23.82
G298 (kcal/mol) = -129.01

! Library reaction: halogens_pdep ! Flux pairs: F(37), HF(38); H(8), HF(38); F(37)+H(8)+M=HF(38)+M 1.700e+21 -2.000 0.000 CH4(3)/2.00/ C2H6(31)/3.00/ HF(38)/2.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ H2O(5)/9.00/ CF2O(49)/5.00/ CO(15)/1.50/ H2(10)/2.00/

265.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-21.0	-3.1	+1.9	+4.0
log₁₀(k(10 bar)/[mole,m,s])	-21.0	-3.0	+2.7	+4.9

Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = 85.41
S298 (cal/mol*K) = 32.19
G298 (kcal/mol) = 75.82

! Library reaction: halogens_pdep ! Flux pairs: CF3(45), F(37); CF3(45), CF2(43); CF3(45)(+M)=F(37)+CF2(43)(+M) 1.000e+15 0.000 82.370 CH4(3)/2.00/ C2H6(31)/3.00/ HF(38)/2.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ H2O(5)/6.00/ CF2O(49)/5.00/ CO(15)/1.50/ H2(10)/2.00/ LOW/ 5.000e+15 0.000 59.660 /

267.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.6	+7.0	+7.8	+8.1
log₁₀(k(10 bar)/[mole,m,s])	+4.6	+8.0	+8.8	+9.1

ThirdBody(arrheniusLow=Arrhenius(A=(9.03e+26,'cm^3/(mol*s)'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = 25.62
S298 (cal/mol*K) = 30.02
G298 (kcal/mol) = 16.67

! Library reaction: halogens_pdep ! Flux pairs: CF3O(48), F(37); CF3O(48), CF2O(49); CF3O(48)+M=F(37)+CF2O(49)+M 9.030e+26 -3.420 21.700

1366.

⇔

PDepNetwork #47

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-39.4	-12.0	-3.4	+0.5
log₁₀(k(10 bar)/[mole,m,s])	-38.4	-11.1	-2.4	+1.5

Chebyshev(coeffs=[[-35.8599,1.98982,-0.00688839,-0.00364836],[39.4009,-0.0161237,-0.0108988,-0.00575819],[-0.28161,-0.00653622,-0.0043878,-0.00229011],[-0.307468,0.00224886,0.0015478,0.000843358],[-0.176941,0.00619539,0.00417313,0.00219123],[-0.0728446,0.00548935,0.00364693,0.00186798]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 34.44
G298 (kcal/mol) = 108.50

! PDep reaction: PDepNetwork #47 ! Flux pairs: S(125), F(37); S(125), S(129); S(125)(+M)=F(37)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.586e+01 1.990e+00 -6.888e-03 -3.648e-03 / CHEB/ 3.940e+01 -1.612e-02 -1.090e-02 -5.758e-03 / CHEB/ -2.816e-01 -6.536e-03 -4.388e-03 -2.290e-03 / CHEB/ -3.075e-01 2.249e-03 1.548e-03 8.434e-04 / CHEB/ -1.769e-01 6.195e-03 4.173e-03 2.191e-03 / CHEB/ -7.284e-02 5.489e-03 3.647e-03 1.868e-03 /

2429.

⇔

PDepNetwork #113

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-7.8	+0.5	+3.2	+4.5
log₁₀(k(10 bar)/[mole,m,s])	-8.8	+0.1	+3.0	+4.4

Chebyshev(coeffs=[[-0.910019,-1.12188,-0.202351,0.0242387],[12.0711,0.790179,0.0163425,-0.0618741],[0.0510003,0.252288,0.0737097,-0.0158538],[-0.0427524,0.00190125,0.04171,0.0113301],[-0.0422974,-0.0487045,0.00336526,0.0117716],[-0.0160421,-0.0286936,-0.0104854,0.00307601]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 27.23
S298 (cal/mol*K) = 8.08
G298 (kcal/mol) = 24.82

! PDep reaction: PDepNetwork #113 ! Flux pairs: 2-BTP(1), S(835); H(8), F(37); H(8)+2-BTP(1)(+M)=F(37)+S(835)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.100e-01 -1.122e+00 -2.024e-01 2.424e-02 / CHEB/ 1.207e+01 7.902e-01 1.634e-02 -6.187e-02 / CHEB/ 5.100e-02 2.523e-01 7.371e-02 -1.585e-02 / CHEB/ -4.275e-02 1.901e-03 4.171e-02 1.133e-02 / CHEB/ -4.230e-02 -4.870e-02 3.365e-03 1.177e-02 / CHEB/ -1.604e-02 -2.869e-02 -1.049e-02 3.076e-03 /

2651.

⇔

PDepNetwork #125

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-20.7	-4.2	+0.9	+3.3
log₁₀(k(10 bar)/[mole,m,s])	-20.7	-3.9	+1.5	+4.0

Chebyshev(coeffs=[[-19.0616,0.733678,-0.213336,0.0315017],[24.1804,0.649734,-0.032293,-0.0556534],[-0.379279,0.248647,0.0378081,-0.0248493],[-0.12431,0.037538,0.0357927,0.000250701],[-0.019627,-0.0252592,0.0127629,0.00767102],[0.00936617,-0.0231046,-0.00196903,0.00474562]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 69.32
S298 (cal/mol*K) = 22.13
G298 (kcal/mol) = 62.72

! PDep reaction: PDepNetwork #125 ! Flux pairs: S(140), F(37); S(140), S(835); S(140)(+M)=F(37)+S(835)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.906e+01 7.337e-01 -2.133e-01 3.150e-02 / CHEB/ 2.418e+01 6.497e-01 -3.229e-02 -5.565e-02 / CHEB/ -3.793e-01 2.486e-01 3.781e-02 -2.485e-02 / CHEB/ -1.243e-01 3.754e-02 3.579e-02 2.507e-04 / CHEB/ -1.963e-02 -2.526e-02 1.276e-02 7.671e-03 / CHEB/ 9.366e-03 -2.310e-02 -1.969e-03 4.746e-03 /

4273.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.8	+7.8

Arrhenius(A=(6e+07,'m^3/(mol*s)'), n=-1.88843e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_Ext-2R!H-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -94.02
S298 (cal/mol*K) = -9.77
G298 (kcal/mol) = -91.11

! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); F(37), HF(38); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_Ext-2R!H-R ! Multiplied by reaction path degeneracy 3.0 F(37)+S(140)=HF(38)+2-BTP(1) 6.000000e+13 -0.000 0.000

4279.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+8.0	+8.0	+8.1

Arrhenius(A=(2.89e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3101 HO2-4 + F <=> O2-2 + FH in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_N-3BrClHINOS->Br_3ClHINOS-u1_3ClHINOS->O_Ext-3O-R_N-4R!H-u0] family: H_Abstraction""")

H298 (kcal/mol) = -86.95
S298 (cal/mol*K) = -2.13
G298 (kcal/mol) = -86.31

! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); HO2(13), O2(4); ! Matched reaction 3101 HO2-4 + F <=> O2-2 + FH in H_Abstraction/training ! This reaction matched rate rule ! [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_N-3BrClHINOS->Br_3ClHINOS-u1_3ClHINOS->O_Ext-3O-R_N-4R!H-u0] ! family: H_Abstraction F(37)+HO2(13)=O2(4)+HF(38) 2.890000e+12 0.500 0.000

4355.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=2.33666e-09, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-1CN-R_5R!H->C',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-1CN-R_5R!H->C""")

H298 (kcal/mol) = -94.05
S298 (cal/mol*K) = -1.45
G298 (kcal/mol) = -93.61

! Template reaction: Disproportionation ! Flux pairs: F(37), HF(38); S(220), CF3CCH(84); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-1CN-R_5R!H->C F(37)+S(220)=HF(38)+CF3CCH(84) 1.000000e+13 0.000 0.000

4356.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 175 C3H2F3 + F <=> C3HF3 + FH in Disproportionation/training This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN] family: Disproportionation""")

H298 (kcal/mol) = -94.59
S298 (cal/mol*K) = -1.99
G298 (kcal/mol) = -94.00

! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); F(37), HF(38); ! Matched reaction 175 C3H2F3 + F <=> C3HF3 + FH in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN] ! family: Disproportionation F(37)+S(127)=HF(38)+CF3CCH(84) 5.000000e+13 0.000 0.000

4365.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(2.71e+13,'cm^3/(mol*s)'), n=0, Ea=(165,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3199 F + BrH <=> FH + Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_3BrClHINOS->Br] family: H_Abstraction""")

H298 (kcal/mol) = -48.71
S298 (cal/mol*K) = -2.06
G298 (kcal/mol) = -48.09

! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); HBR(92), BR(90); ! Matched reaction 3199 F + BrH <=> FH + Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_3BrClHINOS->Br] ! family: H_Abstraction F(37)+HBR(92)=BR(90)+HF(38) 2.710000e+13 0.000 0.165

4389.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+8.2	+8.3	+8.4

Arrhenius(A=(5.9e+12,'cm^3/(mol*s)'), n=0.5, Ea=(450,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3114 CH4 + F <=> CH3 + FH in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F] family: H_Abstraction""")

H298 (kcal/mol) = -31.13
S298 (cal/mol*K) = 5.49
G298 (kcal/mol) = -32.77

! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); CH4(3), CH3(19); ! Matched reaction 3114 CH4 + F <=> CH3 + FH in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F] ! family: H_Abstraction F(37)+CH4(3)=HF(38)+CH3(19) 5.900000e+12 0.500 0.450

5457.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.1	+5.1	+5.1

Arrhenius(A=(2.54434e+11,'cm^3/(mol*s)'), n=-0.104538, Ea=(-0.408037,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.02475, dn = +|- 0.00321201, dEa = +|- 0.0174796 kJ/molMatched reaction 3528 F + CHF3 <=> FH + CF3 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_Sp-4R!H-3C_N-4R!H->Cl_4BrCFO->F_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R_N-5R!H->C] family: H_Abstraction""")

H298 (kcal/mol) = -30.29
S298 (cal/mol*K) = 4.81
G298 (kcal/mol) = -31.73

! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); CHF3(42), CF3(45); ! Fitted to 50 data points; dA = *|/ 1.02475, dn = +|- 0.00321201, dEa = +|- 0.0174796 kJ/molMatched reaction 3528 F + CHF3 <=> FH + CF3 in ! H_Abstraction/training ! This reaction matched rate rule ! [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_Sp-4R!H-3C_N-4R!H->Cl_4BrCFO->F_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R_N-5R!H->C] ! family: H_Abstraction F(37)+CHF3(42)=HF(38)+CF3(45) 2.544340e+11 -0.105 -0.098

5548.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.6	+7.7	+7.7

Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(830,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3206 F + CH3Br <=> FH + CH2Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_Sp-4R!H-3C_N-4R!H->Cl_N-4BrCFO->F_N-4BrCO->O_4BrC->Br] family: H_Abstraction""")

H298 (kcal/mol) = -35.94
S298 (cal/mol*K) = 8.19
G298 (kcal/mol) = -38.38

! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); CBr(461), CH2Br(453); ! Matched reaction 3206 F + CH3Br <=> FH + CH2Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_Sp-4R!H-3C_N-4R!H->Cl_N-4BrCFO->F_N-4BrCO->O_4BrC->Br] ! family: H_Abstraction F(37)+CBr(461)=HF(38)+CH2Br(453) 6.000000e+13 0.000 0.830

7614.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(7.83645e+07,'m^3/(mol*s)'), n=-0.0690593, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.012965273460728666, var=0.42003872809845844, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -100.07
S298 (cal/mol*K) = -2.05
G298 (kcal/mol) = -99.46

! Template reaction: Disproportionation ! Flux pairs: F(37), HF(38); C2H5(32), C2H4(30); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F ! Multiplied by reaction path degeneracy 3.0 F(37)+C2H5(32)=HF(38)+C2H4(30) 7.836450e+13 -0.069 0.000

8332.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.5	+7.8	+8.0

Arrhenius(A=(1.36508e+08,'cm^3/(mol*s)'), n=1.74742, Ea=(-2.25003,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.04919, dn = +|- 0.00630874, dEa = +|- 0.0343319 kJ/molMatched reaction 3434 F + H2O-2 <=> FH + HO-3 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_N-3BrClHINOS->Br_3ClHINOS-u1_3ClHINOS->O] family: H_Abstraction""")

H298 (kcal/mol) = -17.35
S298 (cal/mol*K) = 2.47
G298 (kcal/mol) = -18.09

! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); H2O(5), OH(2); ! Fitted to 50 data points; dA = *|/ 1.04919, dn = +|- 0.00630874, dEa = +|- 0.0343319 kJ/molMatched reaction 3434 F + H2O-2 <=> FH + HO-3 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_N-3BrClHINOS->Br_3ClHINOS-u1_3ClHINOS->O] ! family: H_Abstraction F(37)+H2O(5)=HF(38)+OH(2) 1.365080e+08 1.747 -0.538

8339.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.4

Arrhenius(A=(5.7472e+10,'m^3/(mol*s)'), n=-0.962138, Ea=(6.30877,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.17517973290637548, var=0.4902836635172774, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-1CN-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-1CN-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -97.83
S298 (cal/mol*K) = -5.23
G298 (kcal/mol) = -96.27

! Template reaction: Disproportionation ! Flux pairs: F(37), HF(38); S(463), S(1503); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-1CN-R ! Multiplied by reaction path degeneracy 2.0 F(37)+S(463)=HF(38)+S(1503) 5.747200e+16 -0.962 1.508

10169.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3100 F + HO-4 <=> O-2 + FH in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_N-3BrClHINOS->Br_N-3ClHINOS-u1] family: H_Abstraction""")

H298 (kcal/mol) = -33.30
S298 (cal/mol*K) = -1.87
G298 (kcal/mol) = -32.75

! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); OH(2), O(9); ! Matched reaction 3100 F + HO-4 <=> O-2 + FH in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_N-3BrClHINOS->Br_N-3ClHINOS-u1] ! family: H_Abstraction F(37)+OH(2)=O(9)+HF(38) 2.000000e+13 0.000 0.000

10638.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.1	+8.4	+8.7	+8.8

Arrhenius(A=(8.02387e+10,'cm^3/(mol*s)'), n=1.18301, Ea=(0.0691356,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.00957, dn = +|- 0.00125137, dEa = +|- 0.0068099 kJ/molMatched reaction 3452 F + H2-2 <=> FH + H-2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_N-3BrClHINOS->Br_3ClHINOS-u1_N-3ClHINOS->O_N-3ClH->Cl] family: H_Abstraction""")

H298 (kcal/mol) = -31.91
S298 (cal/mol*K) = -0.21
G298 (kcal/mol) = -31.84

! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); H2(10), H(8); ! Fitted to 50 data points; dA = *|/ 1.00957, dn = +|- 0.00125137, dEa = +|- 0.0068099 kJ/molMatched reaction 3452 F + H2-2 <=> FH + H-2 in ! H_Abstraction/training ! This reaction matched rate rule ! [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_N-3BrClHINOS->Br_3ClHINOS-u1_N-3ClHINOS->O_N-3ClH->Cl] ! family: H_Abstraction F(37)+H2(10)=H(8)+HF(38) 8.023870e+10 1.183 0.017

15769.

⇔

PDepNetwork #959

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-34.6	-11.6	-4.4	-1.0
log₁₀(k(10 bar)/[mole,m,s])	-33.6	-10.6	-3.4	+0.0

Chebyshev(coeffs=[[-31.8821,1.99515,-0.00336545,-0.00186073],[33.6347,0.00160072,0.00111087,0.000613754],[-0.46394,0.00125639,0.000871378,0.000480946],[-0.192835,0.000508538,0.000352848,0.000194886],[-0.0833661,0.000137276,9.54158e-05,5.28534e-05],[-0.0365067,1.03121e-05,7.30214e-06,4.16798e-06]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 108.62
S298 (cal/mol*K) = 35.20
G298 (kcal/mol) = 98.13

! PDep reaction: PDepNetwork #959 ! Flux pairs: FCBr(1603), F(37); FCBr(1603), CH2Br(453); FCBr(1603)(+M)=F(37)+CH2Br(453)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.188e+01 1.995e+00 -3.365e-03 -1.861e-03 / CHEB/ 3.363e+01 1.601e-03 1.111e-03 6.138e-04 / CHEB/ -4.639e-01 1.256e-03 8.714e-04 4.809e-04 / CHEB/ -1.928e-01 5.085e-04 3.528e-04 1.949e-04 / CHEB/ -8.337e-02 1.373e-04 9.542e-05 5.285e-05 / CHEB/ -3.651e-02 1.031e-05 7.302e-06 4.168e-06 /

17145.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.8	+6.9	+6.9

Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(300,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3120 C2H6 + F <=> C2H5 + FH in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_Sp-4R!H-3C_N-4R!H->Cl_N-4BrCFO->F_N-4BrCO->O_N-4BrC->Br] family: H_Abstraction""")

H298 (kcal/mol) = -35.36
S298 (cal/mol*K) = 6.89
G298 (kcal/mol) = -37.41

! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); C2H6(31), C2H5(32); ! Matched reaction 3120 C2H6 + F <=> C2H5 + FH in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_Sp-4R!H-3C_N-4R!H->Cl_N-4BrCFO->F_N-4BrCO->O_N-4BrC->Br] ! family: H_Abstraction F(37)+C2H6(31)=HF(38)+C2H5(32) 8.000000e+12 0.000 0.300

15010.

⇔

PDepNetwork #893

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.5	+5.5	+4.7	+4.0
log₁₀(k(10 bar)/[mole,m,s])	+6.7	+6.1	+5.5	+4.9

Chebyshev(coeffs=[[11.6843,0.887163,-0.133107,0.0160797],[-1.35201,0.907312,0.0199916,-0.0336051],[-0.597558,0.198231,0.0760803,-0.00448504],[-0.203516,-0.00288573,0.0224594,0.00957156],[-0.0918723,-0.00203804,-0.00140133,0.00407292],[-0.059869,0.00437528,0.00114497,0.000834602]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -32.27
S298 (cal/mol*K) = -38.95
G298 (kcal/mol) = -20.66

! PDep reaction: PDepNetwork #893 ! Flux pairs: O2(4), S(4440); S(825), S(4440); O2(4)+S(825)(+M)=S(4440)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.168e+01 8.872e-01 -1.331e-01 1.608e-02 / CHEB/ -1.352e+00 9.073e-01 1.999e-02 -3.361e-02 / CHEB/ -5.976e-01 1.982e-01 7.608e-02 -4.485e-03 / CHEB/ -2.035e-01 -2.886e-03 2.246e-02 9.572e-03 / CHEB/ -9.187e-02 -2.038e-03 -1.401e-03 4.073e-03 / CHEB/ -5.987e-02 4.375e-03 1.145e-03 8.346e-04 / DUPLICATE

17110.

⇔

PDepNetwork #894

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-7.5	-1.1	+1.0	+2.0
log₁₀(k(10 bar)/[mole,m,s])	-7.5	-1.1	+1.0	+2.0

Chebyshev(coeffs=[[-0.681276,-0.00233862,-0.00162527,-0.000900078],[9.39574,-0.000349575,-0.000242006,-0.000133165],[-0.043267,-0.000812526,-0.000564131,-0.000311914],[0.00591736,-0.000296285,-0.000205928,-0.000114061],[0.00346608,0.000235284,0.000163036,8.98524e-05],[0.000699875,0.000348511,0.00024156,0.000133187]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -32.27
S298 (cal/mol*K) = -38.95
G298 (kcal/mol) = -20.66

! PDep reaction: PDepNetwork #894 ! Flux pairs: O2(4), S(4440); S(825), S(4440); O2(4)+S(825)(+M)=S(4440)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.813e-01 -2.339e-03 -1.625e-03 -9.001e-04 / CHEB/ 9.396e+00 -3.496e-04 -2.420e-04 -1.332e-04 / CHEB/ -4.327e-02 -8.125e-04 -5.641e-04 -3.119e-04 / CHEB/ 5.917e-03 -2.963e-04 -2.059e-04 -1.141e-04 / CHEB/ 3.466e-03 2.353e-04 1.630e-04 8.985e-05 / CHEB/ 6.999e-04 3.485e-04 2.416e-04 1.332e-04 / DUPLICATE

18707.

⇔

PDepNetwork #1163

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-19.2	-6.1	-1.6	+0.7
log₁₀(k(10 bar)/[mole,m,s])	-19.2	-6.1	-1.6	+0.7

Chebyshev(coeffs=[[-11.314,-6.73055e-06,-4.68496e-06,-2.60135e-06],[19.1722,-1.2017e-06,-8.36468e-07,-4.6445e-07],[0.162585,1.07491e-06,7.48214e-07,4.15447e-07],[0.0485115,1.5022e-06,1.04563e-06,5.8059e-07],[0.0169981,1.84538e-07,1.28451e-07,7.13224e-08],[0.00633487,-4.903e-07,-3.41283e-07,-1.89498e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 58.07
S298 (cal/mol*K) = -4.48
G298 (kcal/mol) = 59.40

! PDep reaction: PDepNetwork #1163 ! Flux pairs: CF3O(48), CF3O2(404); O2(4), O(9); O2(4)+CF3O(48)(+M)=O(9)+CF3O2(404)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.131e+01 -6.731e-06 -4.685e-06 -2.601e-06 / CHEB/ 1.917e+01 -1.202e-06 -8.365e-07 -4.645e-07 / CHEB/ 1.626e-01 1.075e-06 7.482e-07 4.154e-07 / CHEB/ 4.851e-02 1.502e-06 1.046e-06 5.806e-07 / CHEB/ 1.700e-02 1.845e-07 1.285e-07 7.132e-08 / CHEB/ 6.335e-03 -4.903e-07 -3.413e-07 -1.895e-07 /

2191.

⇔

PDepNetwork #33

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-32.7	-13.3	-6.8	-3.6
log₁₀(k(10 bar)/[mole,m,s])	-32.7	-13.3	-6.8	-3.6

Chebyshev(coeffs=[[-24.1137,-0.0015952,-0.00110924,-0.000614876],[28.4692,0.00145054,0.0010083,0.000558603],[-0.0142496,0.000140048,9.76243e-05,5.43348e-05],[-0.00892052,-8.46264e-05,-5.87921e-05,-3.25403e-05],[-0.00711856,-6.78765e-05,-4.72223e-05,-2.61978e-05],[-0.00419044,-2.07621e-05,-1.44646e-05,-8.04312e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 88.73
S298 (cal/mol*K) = 0.34
G298 (kcal/mol) = 88.63

! PDep reaction: PDepNetwork #33 ! Flux pairs: CF3(45), CF2O2(502); O2(4), F(37); O2(4)+CF3(45)(+M)=F(37)+CF2O2(502)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.411e+01 -1.595e-03 -1.109e-03 -6.149e-04 / CHEB/ 2.847e+01 1.451e-03 1.008e-03 5.586e-04 / CHEB/ -1.425e-02 1.400e-04 9.762e-05 5.433e-05 / CHEB/ -8.921e-03 -8.463e-05 -5.879e-05 -3.254e-05 / CHEB/ -7.119e-03 -6.788e-05 -4.722e-05 -2.620e-05 / CHEB/ -4.190e-03 -2.076e-05 -1.446e-05 -8.043e-06 /

3298.

⇔

PDepNetwork #165

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-44.7	-17.1	-8.1	-3.7
log₁₀(k(10 bar)/[mole,m,s])	-43.7	-16.1	-7.1	-2.7

Chebyshev(coeffs=[[-41.3036,1.9984,-0.00111331,-0.000617128],[40.6617,0.00144789,0.00100646,0.000557578],[-0.290556,0.000142075,9.90322e-05,5.5114e-05],[-0.0724037,-8.33151e-05,-5.78796e-05,-3.20338e-05],[0.00678417,-6.79728e-05,-4.72885e-05,-2.62338e-05],[0.0232901,-2.12801e-05,-1.48247e-05,-8.2427e-06]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 129.41
S298 (cal/mol*K) = 36.83
G298 (kcal/mol) = 118.43

! PDep reaction: PDepNetwork #165 ! Flux pairs: CF3O2(404), F(37); CF3O2(404), CF2O2(502); CF3O2(404)(+M)=F(37)+CF2O2(502)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.130e+01 1.998e+00 -1.113e-03 -6.171e-04 / CHEB/ 4.066e+01 1.448e-03 1.006e-03 5.576e-04 / CHEB/ -2.906e-01 1.421e-04 9.903e-05 5.511e-05 / CHEB/ -7.240e-02 -8.332e-05 -5.788e-05 -3.203e-05 / CHEB/ 6.784e-03 -6.797e-05 -4.729e-05 -2.623e-05 / CHEB/ 2.329e-02 -2.128e-05 -1.482e-05 -8.243e-06 /

10811.

⇔

F_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-9.8	-1.8	+1.2	+2.8

Arrhenius(A=(8.67688e-08,'m^3/(mol*s)'), n=4.02421, Ea=(129.956,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.03622182472569564, var=0.05143841760517488, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0',), comment="""Estimated from node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0""")

H298 (kcal/mol) = -20.79
S298 (cal/mol*K) = -1.63
G298 (kcal/mol) = -20.30

! Template reaction: F_Abstraction ! Flux pairs: CF2O2(502), CF3O2(404); FCBr(1603), CH2Br(453); ! Estimated from node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0 CF2O2(502)+FCBr(1603)=CF3O2(404)+CH2Br(453) 8.676880e-02 4.024 31.060

19301.

⇔

PDepNetwork #1173

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+1.6	+6.4	+8.3	+9.0
log₁₀(k(10 bar)/[mole,m,s])	+2.6	+7.3	+9.2	+9.9

Chebyshev(coeffs=[[2.96144,1.92816,-0.0393213,-0.0140652],[5.78886,-0.121242,-0.0649205,-0.0220587],[0.72539,-0.0684807,-0.0331692,-0.00847021],[0.00353514,-0.0153112,-0.00246542,0.00352432],[-0.188752,0.0172194,0.0144861,0.00849888],[-0.113921,0.0268461,0.0174681,0.00744043]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -3.32
S298 (cal/mol*K) = 31.85
G298 (kcal/mol) = -12.81

! PDep reaction: PDepNetwork #1173 ! Flux pairs: CF2O2(502), O2(4); CF2O2(502), CF2(43); CF2O2(502)(+M)=O2(4)+CF2(43)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.961e+00 1.928e+00 -3.932e-02 -1.407e-02 / CHEB/ 5.789e+00 -1.212e-01 -6.492e-02 -2.206e-02 / CHEB/ 7.254e-01 -6.848e-02 -3.317e-02 -8.470e-03 / CHEB/ 3.535e-03 -1.531e-02 -2.465e-03 3.524e-03 / CHEB/ -1.888e-01 1.722e-02 1.449e-02 8.499e-03 / CHEB/ -1.139e-01 2.685e-02 1.747e-02 7.440e-03 /

19304.

⇔

PDepNetwork #1173

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.0	+7.0	+7.4	+7.6
log₁₀(k(10 bar)/[mole,m,s])	+8.0	+8.9	+9.1	+9.1

Chebyshev(coeffs=[[6.16311,3.78422,-0.087917,-0.015358],[1.24663,-0.371531,-0.142634,-0.018335],[0.0518553,-0.239515,-0.0731874,0.00469867],[0.00153891,-0.114226,-0.0143832,0.0185328],[0.00893628,-0.0360415,0.0137682,0.0181511],[0.00336787,-0.00207443,0.0181164,0.0106281]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -67.32
S298 (cal/mol*K) = -9.20
G298 (kcal/mol) = -64.58

! PDep reaction: PDepNetwork #1173 ! Flux pairs: CF2O2(502), S(3387); CF2O2(502)(+M)=S(3387)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.163e+00 3.784e+00 -8.792e-02 -1.536e-02 / CHEB/ 1.247e+00 -3.715e-01 -1.426e-01 -1.833e-02 / CHEB/ 5.186e-02 -2.395e-01 -7.319e-02 4.699e-03 / CHEB/ 1.539e-03 -1.142e-01 -1.438e-02 1.853e-02 / CHEB/ 8.936e-03 -3.604e-02 1.377e-02 1.815e-02 / CHEB/ 3.368e-03 -2.074e-03 1.812e-02 1.063e-02 /

19318.

⇔

PDepNetwork #1173

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.6	+8.0	+8.5	+8.6
log₁₀(k(10 bar)/[mole,m,s])	+8.6	+9.9	+10.2	+10.1

Chebyshev(coeffs=[[6.76839,3.79893,-0.0838996,-0.0158742],[1.71501,-0.345062,-0.135861,-0.0195802],[-4.94868e-05,-0.220094,-0.0692208,0.00314698],[-0.0602495,-0.102274,-0.0129191,0.0171103],[-0.0316238,-0.0294939,0.0140246,0.0173487],[-0.0411106,0.00145131,0.0182155,0.0105388]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -42.63
S298 (cal/mol*K) = -3.69
G298 (kcal/mol) = -41.53

! PDep reaction: PDepNetwork #1173 ! Flux pairs: CF2O2(502), S(3509); CF2O2(502)(+M)=S(3509)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.768e+00 3.799e+00 -8.390e-02 -1.587e-02 / CHEB/ 1.715e+00 -3.451e-01 -1.359e-01 -1.958e-02 / CHEB/ -4.949e-05 -2.201e-01 -6.922e-02 3.147e-03 / CHEB/ -6.025e-02 -1.023e-01 -1.292e-02 1.711e-02 / CHEB/ -3.162e-02 -2.949e-02 1.402e-02 1.735e-02 / CHEB/ -4.111e-02 1.451e-03 1.822e-02 1.054e-02 /

11849.

⇔

PDepNetwork #725

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-34.6	-13.8	-6.6	-3.0
log₁₀(k(10 bar)/[mole,m,s])	-34.6	-13.8	-6.6	-3.0

Chebyshev(coeffs=[[-25.5634,-0.000117537,-8.18041e-05,-4.54128e-05],[30.4123,-0.000162361,-0.000112997,-6.27252e-05],[0.294899,-8.32317e-05,-5.79216e-05,-3.21487e-05],[0.0734788,-4.23078e-05,-2.94402e-05,-1.63384e-05],[0.0171176,-1.99429e-05,-1.38761e-05,-7.6997e-06],[0.00526961,-7.68822e-06,-5.34844e-06,-2.9669e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 67.32
S298 (cal/mol*K) = 9.20
G298 (kcal/mol) = 64.58

! PDep reaction: PDepNetwork #725 ! Flux pairs: S(3387), CF2O2(502); O2(4), O2(4); O2(4)+S(3387)(+M)=O2(4)+CF2O2(502)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.556e+01 -1.175e-04 -8.180e-05 -4.541e-05 / CHEB/ 3.041e+01 -1.624e-04 -1.130e-04 -6.273e-05 / CHEB/ 2.949e-01 -8.323e-05 -5.792e-05 -3.215e-05 / CHEB/ 7.348e-02 -4.231e-05 -2.944e-05 -1.634e-05 / CHEB/ 1.712e-02 -1.994e-05 -1.388e-05 -7.700e-06 / CHEB/ 5.270e-03 -7.688e-06 -5.348e-06 -2.967e-06 /

12248.

⇔

PDepNetwork #744

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-55.5	-24.0	-13.2	-7.7
log₁₀(k(10 bar)/[mole,m,s])	-55.5	-24.0	-13.2	-7.7

Chebyshev(coeffs=[[-44.9738,-0.000230272,-0.000160269,-8.89739e-05],[46.0562,-8.99449e-05,-6.25943e-05,-3.47431e-05],[0.363391,-3.38671e-05,-2.35675e-05,-1.308e-05],[0.11472,-1.16848e-05,-8.13067e-06,-4.51205e-06],[0.0398121,-3.93077e-06,-2.73496e-06,-1.51756e-06],[0.0157667,-1.19343e-06,-8.30276e-07,-4.60612e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 139.32
S298 (cal/mol*K) = 2.33
G298 (kcal/mol) = 138.63

! PDep reaction: PDepNetwork #744 ! Flux pairs: CF2O(49), CF2O2(502); O2(157), O(9); O2(157)+CF2O(49)(+M)=O(9)+CF2O2(502)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.497e+01 -2.303e-04 -1.603e-04 -8.897e-05 / CHEB/ 4.606e+01 -8.994e-05 -6.259e-05 -3.474e-05 / CHEB/ 3.634e-01 -3.387e-05 -2.357e-05 -1.308e-05 / CHEB/ 1.147e-01 -1.168e-05 -8.131e-06 -4.512e-06 / CHEB/ 3.981e-02 -3.931e-06 -2.735e-06 -1.518e-06 / CHEB/ 1.577e-02 -1.193e-06 -8.303e-07 -4.606e-07 / DUPLICATE

12264.

⇔

PDepNetwork #743

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-56.2	-24.7	-14.0	-8.5
log₁₀(k(10 bar)/[mole,m,s])	-56.2	-24.7	-14.0	-8.5

Chebyshev(coeffs=[[-45.7889,-0.000483543,-0.000336498,-0.000186765],[46.18,-0.000181446,-0.000126235,-7.00338e-05],[0.311013,8.42926e-06,5.87524e-06,3.26944e-06],[0.0933354,1.69507e-05,1.17954e-05,6.54627e-06],[0.0253381,1.37317e-05,9.55379e-06,5.30072e-06],[0.00776787,7.71382e-06,5.36642e-06,2.97702e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 139.32
S298 (cal/mol*K) = 2.33
G298 (kcal/mol) = 138.63

! PDep reaction: PDepNetwork #743 ! Flux pairs: CF2O(49), CF2O2(502); O2(157), O(9); O2(157)+CF2O(49)(+M)=O(9)+CF2O2(502)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.579e+01 -4.835e-04 -3.365e-04 -1.868e-04 / CHEB/ 4.618e+01 -1.814e-04 -1.262e-04 -7.003e-05 / CHEB/ 3.110e-01 8.429e-06 5.875e-06 3.269e-06 / CHEB/ 9.334e-02 1.695e-05 1.180e-05 6.546e-06 / CHEB/ 2.534e-02 1.373e-05 9.554e-06 5.301e-06 / CHEB/ 7.768e-03 7.714e-06 5.366e-06 2.977e-06 / DUPLICATE

13096.

⇔

PDepNetwork #802

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-82.5	-37.5	-22.6	-15.1
log₁₀(k(10 bar)/[mole,m,s])	-82.5	-37.5	-22.6	-15.1

Chebyshev(coeffs=[[-70.5082,-0.000612279,-0.000426026,-0.000236401],[65.9387,0.00040917,0.000284659,0.000157918],[0.00723309,0.00010589,7.3683e-05,4.08908e-05],[-0.00801069,-5.17531e-06,-3.58814e-06,-1.9793e-06],[-0.00292816,-7.33494e-06,-5.10127e-06,-2.82849e-06],[-0.000665449,-2.17881e-06,-1.51671e-06,-8.42249e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 201.26
S298 (cal/mol*K) = 8.54
G298 (kcal/mol) = 198.71

! PDep reaction: PDepNetwork #802 ! Flux pairs: CF2O(49), CF2O2(502); CF2O(49), CF2(43); CF2O(49)+CF2O(49)(+M)=CF2(43)+CF2O2(502)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.051e+01 -6.123e-04 -4.260e-04 -2.364e-04 / CHEB/ 6.594e+01 4.092e-04 2.847e-04 1.579e-04 / CHEB/ 7.233e-03 1.059e-04 7.368e-05 4.089e-05 / CHEB/ -8.011e-03 -5.175e-06 -3.588e-06 -1.979e-06 / CHEB/ -2.928e-03 -7.335e-06 -5.101e-06 -2.828e-06 / CHEB/ -6.654e-04 -2.179e-06 -1.517e-06 -8.422e-07 /

14814.

⇔

PDepNetwork #832

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-43.5	-19.0	-10.6	-6.4
log₁₀(k(10 bar)/[mole,m,s])	-43.5	-19.0	-10.6	-6.4

Chebyshev(coeffs=[[-33.9937,-0.00020992,-0.00014609,-8.10906e-05],[35.8475,-0.000166941,-0.000116156,-6.44528e-05],[0.264019,-0.000109797,-7.63868e-05,-4.23778e-05],[0.0746016,-9.60296e-05,-6.68094e-05,-3.7065e-05],[0.0208861,-7.40225e-05,-5.14975e-05,-2.8569e-05],[0.00522335,-4.7192e-05,-3.2829e-05,-1.82101e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 108.22
S298 (cal/mol*K) = 2.07
G298 (kcal/mol) = 107.60

! PDep reaction: PDepNetwork #832 ! Flux pairs: CF2O(49), CF2O2(502); HO2(13), OH(2); HO2(13)+CF2O(49)(+M)=OH(2)+CF2O2(502)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.399e+01 -2.099e-04 -1.461e-04 -8.109e-05 / CHEB/ 3.585e+01 -1.669e-04 -1.162e-04 -6.445e-05 / CHEB/ 2.640e-01 -1.098e-04 -7.639e-05 -4.238e-05 / CHEB/ 7.460e-02 -9.603e-05 -6.681e-05 -3.706e-05 / CHEB/ 2.089e-02 -7.402e-05 -5.150e-05 -2.857e-05 / CHEB/ 5.223e-03 -4.719e-05 -3.283e-05 -1.821e-05 /

19300.

⇔

PDepNetwork #1173

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+9.8	+9.6	+9.2	+8.8
log₁₀(k(10 bar)/[mole,m,s])	+10.8	+10.5	+9.9	+9.4

Chebyshev(coeffs=[[9.50122,1.81754,-0.080428,-0.0182606],[-0.679624,-0.290991,-0.117192,-0.0181397],[-0.343825,-0.184213,-0.0603587,0.000911847],[-0.183803,-0.0772528,-0.00778099,0.0150748],[-0.100414,-0.0113825,0.0178883,0.0164216],[-0.0547452,0.0139994,0.0211565,0.010387]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -42.73
S298 (cal/mol*K) = 25.63
G298 (kcal/mol) = -50.36

! PDep reaction: PDepNetwork #1173 ! Flux pairs: CF2O2(502), O(9); CF2O2(502), CF2O(49); CF2O2(502)(+M)=O(9)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.501e+00 1.818e+00 -8.043e-02 -1.826e-02 / CHEB/ -6.796e-01 -2.910e-01 -1.172e-01 -1.814e-02 / CHEB/ -3.438e-01 -1.842e-01 -6.036e-02 9.118e-04 / CHEB/ -1.838e-01 -7.725e-02 -7.781e-03 1.507e-02 / CHEB/ -1.004e-01 -1.138e-02 1.789e-02 1.642e-02 / CHEB/ -5.475e-02 1.400e-02 2.116e-02 1.039e-02 /

18054.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.3	+8.1	+8.0	+8.0

H298 (kcal/mol) = -103.79
S298 (cal/mol*K) = -6.81
G298 (kcal/mol) = -101.76

! Template reaction: Disproportionation-Y ! Flux pairs: CF2O2(502), CF3O2(404); CF3O(48), CF2O(49); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CF3O(48)+CF2O2(502)=CF2O(49)+CF3O2(404) 5.748540e+15 -0.546 0.000

30.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.1	+5.3	+6.2	+6.6
log₁₀(k(10 bar)/[mole,m,s])	+3.1	+6.3	+7.2	+7.6

ThirdBody(arrheniusLow=Arrhenius(A=(4.8e+17,'cm^3/(mol*s)'), n=-1.2, Ea=(17734,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 1.4, Molecule(smiles="[He]"): 1.31, Molecule(smiles="N#N"): 1.31, Molecule(smiles="[H][H]"): 1.31, Molecule(smiles="[O][O]"): 1.32, Molecule(smiles="O"): 15.31, Molecule(smiles="[C-]#[O+]"): 2.4, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.6, Molecule(smiles="C=O"): 3.29, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})

H298 (kcal/mol) = 15.68
S298 (cal/mol*K) = 21.02
G298 (kcal/mol) = 9.42

! Library reaction: FFCM1(-) ! Flux pairs: HCO(17), H(8); HCO(17), CO(15); HCO(17)+M=H(8)+CO(15)+M 4.800e+17 -1.200 17.734 CH4(3)/2.60/ CH2O(20)/3.29/ C2H6(31)/3.00/ N2/1.31/ H2(10)/1.31/ O2(4)/1.32/ H2O(5)/15.31/ CO(15)/2.40/

31.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

Arrhenius(A=(8.482e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -88.52
S298 (cal/mol*K) = -2.59
G298 (kcal/mol) = -87.75

! Library reaction: FFCM1(-) ! Flux pairs: HCO(17), CO(15); H(8), H2(10); H(8)+HCO(17)=H2(10)+CO(15) 8.482000e+13 0.000 0.000

32.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -87.12
S298 (cal/mol*K) = -0.93
G298 (kcal/mol) = -86.84

! Library reaction: FFCM1(-) ! Flux pairs: HCO(17), CO(15); O(9), OH(2); O(9)+HCO(17)=OH(2)+CO(15) 3.010000e+13 0.000 0.000

34.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.1	+8.1	+8.1	+8.1

Arrhenius(A=(1.199e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -103.08
S298 (cal/mol*K) = -5.27
G298 (kcal/mol) = -101.51

! Library reaction: FFCM1(-) ! Flux pairs: HCO(17), CO(15); OH(2), H2O(5); OH(2)+HCO(17)=H2O(5)+CO(15) 1.199000e+14 0.000 0.000

35.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.6	+6.7

Arrhenius(A=(7.562e+10,'cm^3/(mol*s)'), n=0.521, Ea=(-521,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -33.48
S298 (cal/mol*K) = -0.67
G298 (kcal/mol) = -33.28

! Library reaction: FFCM1(-) ! Flux pairs: HCO(17), CO(15); O2(4), HO2(13); O2(4)+HCO(17)=HO2(13)+CO(15) 7.562000e+10 0.521 -0.521

40.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -89.05
S298 (cal/mol*K) = -6.68
G298 (kcal/mol) = -87.06

! Library reaction: FFCM1(-) ! Flux pairs: CH(7), HCO(17); OH(2), H(8); OH(2)+CH(7)=H(8)+HCO(17) 3.000000e+13 0.000 0.000

44.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+6.3	+6.6	+6.9

Arrhenius(A=(1.84e+08,'cm^3/(mol*s)'), n=1.43, Ea=(1200,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -72.72
S298 (cal/mol*K) = -0.68
G298 (kcal/mol) = -72.52

! Library reaction: FFCM1(-) ! Flux pairs: CH(7), HCO(17); O2(4), O(9); O2(4)+CH(7)=O(9)+HCO(17) 1.840000e+08 1.430 1.200

82.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+7.0	+7.5	+7.8

Arrhenius(A=(7.149e+07,'cm^3/(mol*s)'), n=1.9, Ea=(2742,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -15.90
S298 (cal/mol*K) = 5.13
G298 (kcal/mol) = -17.43

! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), HCO(17); H(8), H2(10); H(8)+CH2O(20)=H2(10)+HCO(17) 7.149000e+07 1.900 2.742

83.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.7	+7.0	+7.2

Arrhenius(A=(4.244e+11,'cm^3/(mol*s)'), n=0.57, Ea=(2762,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -14.50
S298 (cal/mol*K) = 6.79
G298 (kcal/mol) = -16.53

! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), HCO(17); O(9), OH(2); O(9)+CH2O(20)=OH(2)+HCO(17) 4.244000e+11 0.570 2.762

84.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.0	+7.3	+7.4

Arrhenius(A=(8.338e+07,'cm^3/(mol*s)'), n=1.63, Ea=(-1055,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -30.46
S298 (cal/mol*K) = 2.44
G298 (kcal/mol) = -31.19

! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), HCO(17); OH(2), H2O(5); OH(2)+CH2O(20)=H2O(5)+HCO(17) 8.338000e+07 1.630 -1.055

85.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-9.7	-1.0	+2.1	+3.8

Arrhenius(A=(329700,'cm^3/(mol*s)'), n=2.5, Ea=(36460,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 39.14
S298 (cal/mol*K) = 7.05
G298 (kcal/mol) = 37.04

! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), HCO(17); O2(4), HO2(13); O2(4)+CH2O(20)=HO2(13)+HCO(17) 3.297000e+05 2.500 36.460

109.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.7

Arrhenius(A=(5.3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -89.29
S298 (cal/mol*K) = -8.29
G298 (kcal/mol) = -86.82

! Library reaction: FFCM1(-) ! Flux pairs: HCO(17), CO(15); CH3(19), CH4(3); HCO(17)+CH3(19)=CO(15)+CH4(3) 5.300000e+12 0.000 0.000

110.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+4.6	+5.6	+6.1

Arrhenius(A=(32.13,'cm^3/(mol*s)'), n=3.36, Ea=(4310,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -16.67
S298 (cal/mol*K) = -0.57
G298 (kcal/mol) = -16.50

! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), HCO(17); CH3(19), CH4(3); CH2O(20)+CH3(19)=HCO(17)+CH4(3) 3.213000e+01 3.360 4.310

186.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.0	+5.3	+5.4	+5.4

Arrhenius(A=(3.61e+11,'cm^3/(mol*s)'), n=0, Ea=(1351,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -27.74
S298 (cal/mol*K) = 8.62
G298 (kcal/mol) = -30.31

! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(28), HCO(17); O(9), HCO(17); O(9)+CH2CO(28)=HCO(17)+HCO(17) 3.610000e+11 0.000 1.351

235.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.5	+6.9	+7.1

Arrhenius(A=(8.355e+06,'cm^3/(mol*s)'), n=1.88, Ea=(183,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -26.94
S298 (cal/mol*K) = 9.06
G298 (kcal/mol) = -29.64

! Library reaction: FFCM1(-) ! Flux pairs: C2H4(30), HCO(17); O(9), CH3(19); O(9)+C2H4(30)=HCO(17)+CH3(19) 8.355000e+06 1.880 0.183

250.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+4.9	+5.8	+6.4

Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.81, Ea=(5860,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -12.45
S298 (cal/mol*K) = -1.97
G298 (kcal/mol) = -11.86

! Library reaction: FFCM1(-) ! Flux pairs: C2H5(32), C2H6(31); CH2O(20), HCO(17); CH2O(20)+C2H5(32)=HCO(17)+C2H6(31) 5.500000e+03 2.810 5.860

6331.

⇔

PDepNetwork #381

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-24.3	-5.4	+0.4	+3.2
log₁₀(k(10 bar)/[mole,m,s])	-23.5	-4.5	+1.4	+4.2

Chebyshev(coeffs=[[-22.156,1.71889,-0.157558,-0.0557746],[27.5364,0.191665,0.0985446,0.0263487],[-0.317143,0.0424078,0.0271651,0.0125932],[-0.1964,0.0146384,0.00826464,0.00314017],[-0.062918,-0.0148066,-0.00565565,0.000413709],[-0.0155975,0.00574763,0.00198838,-0.00035703]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 88.30
S298 (cal/mol*K) = 28.74
G298 (kcal/mol) = 79.74

! PDep reaction: PDepNetwork #381 ! Flux pairs: CH2O(20), H(8); CH2O(20), HCO(17); CH2O(20)(+M)=H(8)+HCO(17)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.216e+01 1.719e+00 -1.576e-01 -5.577e-02 / CHEB/ 2.754e+01 1.917e-01 9.854e-02 2.635e-02 / CHEB/ -3.171e-01 4.241e-02 2.717e-02 1.259e-02 / CHEB/ -1.964e-01 1.464e-02 8.265e-03 3.140e-03 / CHEB/ -6.292e-02 -1.481e-02 -5.656e-03 4.137e-04 / CHEB/ -1.560e-02 5.748e-03 1.988e-03 -3.570e-04 /

6375.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+5.9	+5.9	+5.9

Arrhenius(A=(999999,'m^3/(mol*s)'), n=4.30577e-10, Ea=(2.64223,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -46.21
S298 (cal/mol*K) = -14.69
G298 (kcal/mol) = -41.84

! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); HCO(17), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 HCO(17)+S(140)=CH2O(20)+2-BTP(1) 9.999990e+11 0.000 0.632

6539.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.0	+6.1	+6.1

H298 (kcal/mol) = -46.24
S298 (cal/mol*K) = -6.37
G298 (kcal/mol) = -44.34

! Template reaction: Disproportionation ! Flux pairs: S(220), CF3CCH(84); HCO(17), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C HCO(17)+S(220)=CH2O(20)+CF3CCH(84) 2.622400e+10 0.521 0.000

6540.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.7	+5.7	+5.8

Arrhenius(A=(666666,'m^3/(mol*s)'), n=4.30577e-10, Ea=(2.4334,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -46.79
S298 (cal/mol*K) = -6.91
G298 (kcal/mol) = -44.73

! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); HCO(17), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 HCO(17)+S(127)=CH2O(20)+CF3CCH(84) 6.666660e+11 0.000 0.582

6543.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.7	+6.8	+6.8

Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3192 Br-2 + CH2O <=> BrH-2 + CHO in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->N_N-3BrClO->Cl_1R->C_3BrO->Br] family: H_Abstraction""")

H298 (kcal/mol) = 0.90
S298 (cal/mol*K) = 6.98
G298 (kcal/mol) = -1.18

! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); BR(90), HBR(92); ! Matched reaction 3192 Br-2 + CH2O <=> BrH-2 + CHO in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N- ! Sp-4R!H#1R_4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->N_N-3BrClO->Cl_1R->C_3BrO->Br] ! family: H_Abstraction BR(90)+CH2O(20)=HBR(92)+HCO(17) 1.020000e+13 0.000 1.600

6548.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+5.6	+6.7	+7.3

Arrhenius(A=(0.00438831,'cm^3/(mol*s)'), n=4.82853, Ea=(9.29726,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.75638, dn = +|- 0.0740006, dEa = +|- 0.402709 kJ/molMatched reaction 3579 CF3-2 + CH2O <=> CHF3-2 + CHO in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_N-7R!H->F_7BrCClO->O_N-Sp-7O-1C] family: H_Abstraction""")

H298 (kcal/mol) = -17.52
S298 (cal/mol*K) = 0.11
G298 (kcal/mol) = -17.55

! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); CF3(45), CHF3(42); ! Fitted to 50 data points; dA = *|/ 1.75638, dn = +|- 0.0740006, dEa = +|- 0.402709 kJ/molMatched reaction 3579 CF3-2 + CH2O <=> CHF3-2 + CHO in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClH ! INOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_N-7R!H->F_7BrCClO->O_N-Sp-7O-1C] ! family: H_Abstraction CF3(45)+CH2O(20)=CHF3(42)+HCO(17) 4.388310e-03 4.829 2.222

6645.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+4.1	+5.1	+5.8

Arrhenius(A=(0.00021424,'cm^3/(mol*s)'), n=4.78244, Ea=(11.2219,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.88805, dn = +|- 0.083498, dEa = +|- 0.454393 kJ/molMatched reaction 3395 CH2Br-2 + CH2O <=> CH3Br-2 + CHO in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_5R!H->O] family: H_Abstraction""")

H298 (kcal/mol) = -11.87
S298 (cal/mol*K) = -3.27
G298 (kcal/mol) = -10.89

! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); CH2Br(453), CBr(461); ! Fitted to 50 data points; dA = *|/ 1.88805, dn = +|- 0.083498, dEa = +|- 0.454393 kJ/molMatched reaction 3395 CH2Br-2 + CH2O <=> CH3Br-2 + CHO in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_5R!H->O] ! family: H_Abstraction CH2Br(453)+CH2O(20)=HCO(17)+CBr(461) 2.142400e-04 4.782 2.682

7673.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.8	+6.9	+6.9

Arrhenius(A=(8.67e+06,'m^3/(mol*s)'), n=1.98909e-09, Ea=(1.72016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -52.26
S298 (cal/mol*K) = -6.97
G298 (kcal/mol) = -50.18

! Template reaction: Disproportionation ! Flux pairs: HCO(17), C2H4(30); C2H5(32), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C ! Multiplied by reaction path degeneracy 3.0 HCO(17)+C2H5(32)=CH2O(20)+C2H4(30) 8.670000e+12 0.000 0.411

8616.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.3	+6.4	+6.4

H298 (kcal/mol) = -50.02
S298 (cal/mol*K) = -10.15
G298 (kcal/mol) = -47.00

! Template reaction: Disproportionation ! Flux pairs: HCO(17), S(1503); S(463), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C ! Multiplied by reaction path degeneracy 2.0 HCO(17)+S(463)=CH2O(20)+S(1503) 5.244800e+10 0.521 0.000

10645.

⇔

CO_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=-9.63322e-09, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C',), comment="""Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C""")

H298 (kcal/mol) = -95.06
S298 (cal/mol*K) = -8.55
G298 (kcal/mol) = -92.51

! Template reaction: CO_Disproportionation ! Flux pairs: S(130), 2-BTP(1); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C HCO(17)+S(130)=CO(15)+2-BTP(1) 2.000000e+12 -0.000 0.000

10648.

⇔

CO_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.2	+8.2	+8.2	+8.2

Arrhenius(A=(1.7e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 17 HCO + Br <=> BrH + CO in CO_Disproportionation/training This reaction matched rate rule [Root_N-4R->F_N-4BrCClHINOPSSi->O_N-2Br1sCl1sF1sHI1s->F1s_N-4BrCClHN->C_N-4BrClH->H_N-2Cl1sH->Cl1s_N-4BrCl->Cl] family: CO_Disproportionation""")

H298 (kcal/mol) = -71.72
S298 (cal/mol*K) = -0.74
G298 (kcal/mol) = -71.50

! Template reaction: CO_Disproportionation ! Flux pairs: BR(90), HBR(92); HCO(17), CO(15); ! Matched reaction 17 HCO + Br <=> BrH + CO in CO_Disproportionation/training ! This reaction matched rate rule [Root_N-4R->F_N-4BrCClHINOPSSi->O_N-2Br1sCl1sF1sHI1s->F1s_N-4BrCClHN->C_N-4BrClH->H_N-2Cl1sH->Cl1s_N-4BrCl->Cl] ! family: CO_Disproportionation BR(90)+HCO(17)=HBR(92)+CO(15) 1.700000e+14 0.000 0.000

10674.

⇔

CO_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 15 HCO + CF3 <=> CO + CHF3 in CO_Disproportionation/training This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_5BrClFNO->F_N-2F1sH->F1s_Ext-4BrCClHINOPSSi-R_N-6R!H->Cl_Ext-4BrCClHINOPSSi-R] family: CO_Disproportionation""")

H298 (kcal/mol) = -90.13
S298 (cal/mol*K) = -7.61
G298 (kcal/mol) = -87.87

! Template reaction: CO_Disproportionation ! Flux pairs: HCO(17), CO(15); CF3(45), CHF3(42); ! Matched reaction 15 HCO + CF3 <=> CO + CHF3 in CO_Disproportionation/training ! This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_5BrClFNO->F_N-2F1sH->F1s_Ext-4BrCClHINOPSSi- ! R_N-6R!H->Cl_Ext-4BrCClHINOPSSi-R] ! family: CO_Disproportionation CF3(45)+HCO(17)=CO(15)+CHF3(42) 9.000000e+13 0.000 0.000

10678.

⇔

CO_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.7

Arrhenius(A=(5e+06,'m^3/(mol*s)'), n=-1.15233e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_N-5BrClFNO->F_5BrClO->Br',), comment="""Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_N-5BrClFNO->F_5BrClO->Br""")

H298 (kcal/mol) = -84.49
S298 (cal/mol*K) = -10.99
G298 (kcal/mol) = -81.21

! Template reaction: CO_Disproportionation ! Flux pairs: HCO(17), CO(15); CH2Br(453), CBr(461); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_N-5BrClFNO->F_5BrClO->Br HCO(17)+CH2Br(453)=CO(15)+CBr(461) 5.000000e+12 -0.000 0.000

10679.

⇔

CO_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 16 HCO + F <=> CO + HF in CO_Disproportionation/training This reaction matched rate rule [Root_4R->F_N-2Br1sCl1sF1sHI1s->F1s] family: CO_Disproportionation""")

H298 (kcal/mol) = -120.43
S298 (cal/mol*K) = -2.80
G298 (kcal/mol) = -119.59

! Template reaction: CO_Disproportionation ! Flux pairs: F(37), HF(38); HCO(17), CO(15); ! Matched reaction 16 HCO + F <=> CO + HF in CO_Disproportionation/training ! This reaction matched rate rule [Root_4R->F_N-2Br1sCl1sF1sHI1s->F1s] ! family: CO_Disproportionation F(37)+HCO(17)=HF(38)+CO(15) 1.000000e+13 0.000 0.000

10685.

⇔

CO_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(4.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 12 C2H5 + HCO <=> C2H6 + CO in CO_Disproportionation/training This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_5R!H->C_Sp-5C-4BrCClHINOPSSi_4BrCClHINOPSSi->C] family: CO_Disproportionation""")

H298 (kcal/mol) = -85.07
S298 (cal/mol*K) = -9.69
G298 (kcal/mol) = -82.18

! Template reaction: CO_Disproportionation ! Flux pairs: C2H5(32), C2H6(31); HCO(17), CO(15); ! Matched reaction 12 C2H5 + HCO <=> C2H6 + CO in CO_Disproportionation/training ! This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_5R!H->C_Sp-5C-4BrCClHINOPSSi_4BrCClHINOPSSi->C] ! family: CO_Disproportionation HCO(17)+C2H5(32)=CO(15)+C2H6(31) 4.300000e+13 0.000 0.000

10687.

⇔

CO_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_N-5BrClFNO->F_N-5BrClO->Br_N-4BrCClHINOPSSi->O_4CN->C_N-Sp-5ClO-4C] family: CO_Disproportionation""")

H298 (kcal/mol) = -72.62
S298 (cal/mol*K) = -7.72
G298 (kcal/mol) = -70.32

! Template reaction: CO_Disproportionation ! Flux pairs: HCO(17), CH2O(20); HCO(17), CO(15); ! Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training ! This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi- ! R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_N-5BrClFNO->F_N-5BrClO->Br_N-4BrCClHINOPSSi->O_4CN->C_N-Sp-5ClO-4C] ! family: CO_Disproportionation HCO(17)+HCO(17)=CO(15)+CH2O(20) 1.800000e+13 0.000 0.000

10807.

⇔

CO_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.1	+6.2	+6.2

Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=-9.63322e-09, Ea=(4.11152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C',), comment="""Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C""")

H298 (kcal/mol) = -82.55
S298 (cal/mol*K) = -5.23
G298 (kcal/mol) = -80.99

! Template reaction: CO_Disproportionation ! Flux pairs: S(164), S(140); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C HCO(17)+S(164)=CO(15)+S(140) 2.000000e+12 -0.000 0.983

19368.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+4.5	+5.2	+5.6

Arrhenius(A=(3.1903e-06,'m^3/(mol*s)'), n=3.3893, Ea=(2.58059,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.09036043437909472, var=0.5077768045784101, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_5BrCO->O',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_5BrCO->O Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -22.44
S298 (cal/mol*K) = -0.83
G298 (kcal/mol) = -22.19

! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); CH2O(20), HCO(17); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_5BrCO->O ! Multiplied by reaction path degeneracy 2.0 CH2O(20)+S(130)=HCO(17)+2-BTP(1) 3.190300e+00 3.389 0.617

14795.

⇔

PDepNetwork #146

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+1.1	+4.3	+5.2	+5.5
log₁₀(k(10 bar)/[mole,m,s])	+0.1	+4.0	+5.0	+5.4

Chebyshev(coeffs=[[7.48301,-1.22677,-0.104108,0.00536063],[4.23956,1.02365,-0.0441699,-0.023628],[0.0899979,0.28563,0.0843398,-0.0163145],[-0.13601,-0.0517548,0.0552307,0.0113911],[-0.0497381,-0.0739713,-0.000590168,0.0134708],[0.00535543,-0.0173493,-0.0143768,0.00221497]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -2.55
S298 (cal/mol*K) = 3.65
G298 (kcal/mol) = -3.64

! PDep reaction: PDepNetwork #146 ! Flux pairs: CF3CCH(84), C#CC(4416); CH3(19), CF3(45); CH3(19)+CF3CCH(84)(+M)=CF3(45)+C#CC(4416)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.483e+00 -1.227e+00 -1.041e-01 5.361e-03 / CHEB/ 4.240e+00 1.024e+00 -4.417e-02 -2.363e-02 / CHEB/ 9.000e-02 2.856e-01 8.434e-02 -1.631e-02 / CHEB/ -1.360e-01 -5.175e-02 5.523e-02 1.139e-02 / CHEB/ -4.974e-02 -7.397e-02 -5.902e-04 1.347e-02 / CHEB/ 5.355e-03 -1.735e-02 -1.438e-02 2.215e-03 /

19347.

⇔

PDepNetwork #1170

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.7	+7.6	+8.1	+8.3
log₁₀(k(10 bar)/[mole,m,s])	+5.0	+7.5	+8.0	+8.3

Chebyshev(coeffs=[[11.6824,-0.851951,-0.151576,0.015056],[2.88423,0.952189,0.0990852,-0.0399688],[-0.00210841,0.0300107,0.0905219,0.0163568],[-0.0910001,-0.119764,-0.0153552,0.0165239],[-0.00160672,-0.0368496,-0.027546,-0.00386829],[0.0225168,0.0124003,-0.00408509,-0.00582932]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -7.72
S298 (cal/mol*K) = 8.31
G298 (kcal/mol) = -10.19

! PDep reaction: PDepNetwork #1170 ! Flux pairs: S(2262), C#CC(4416); H(8), CF3(45); H(8)+S(2262)(+M)=CF3(45)+C#CC(4416)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.168e+01 -8.520e-01 -1.516e-01 1.506e-02 / CHEB/ 2.884e+00 9.522e-01 9.909e-02 -3.997e-02 / CHEB/ -2.108e-03 3.001e-02 9.052e-02 1.636e-02 / CHEB/ -9.100e-02 -1.198e-01 -1.536e-02 1.652e-02 / CHEB/ -1.607e-03 -3.685e-02 -2.755e-02 -3.868e-03 / CHEB/ 2.252e-02 1.240e-02 -4.085e-03 -5.829e-03 /

19708.

⇔

PDepNetwork #1184

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-20.6	-6.5	-1.6	+0.8
log₁₀(k(10 bar)/[mole,m,s])	-20.6	-6.5	-1.6	+0.8

Chebyshev(coeffs=[[-12.5107,-0.0229403,-0.0157562,-0.00855557],[20.513,0.0166308,0.0113379,0.00607833],[0.244409,0.000893325,0.000657242,0.000397055],[0.0354792,0.0005696,0.000394754,0.000217643],[-0.006921,0.000328071,0.000227922,0.000126151],[-0.0139586,0.000193155,0.000134199,7.4285e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #1184 ! Flux pairs: 2-BTP(1), S(164); C#CC(4416), C#CC(4416); 2-BTP(1)+C#CC(4416)(+M)=S(164)+C#CC(4416)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.251e+01 -2.294e-02 -1.576e-02 -8.556e-03 / CHEB/ 2.051e+01 1.663e-02 1.134e-02 6.078e-03 / CHEB/ 2.444e-01 8.933e-04 6.572e-04 3.971e-04 / CHEB/ 3.548e-02 5.696e-04 3.948e-04 2.176e-04 / CHEB/ -6.921e-03 3.281e-04 2.279e-04 1.262e-04 / CHEB/ -1.396e-02 1.932e-04 1.342e-04 7.428e-05 / DUPLICATE

19759.

⇔

PDepNetwork #1183

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-20.4	-6.4	-1.6	+0.8
log₁₀(k(10 bar)/[mole,m,s])	-20.4	-6.4	-1.6	+0.8

Chebyshev(coeffs=[[-12.3564,-0.0225656,-0.0155017,-0.00841998],[20.3755,0.0164671,0.0112298,0.00602361],[0.242702,0.000809081,0.000598726,0.000364685],[0.0346848,0.000504841,0.000350112,0.000193251],[-0.00799771,0.000300953,0.000209114,0.000115771],[-0.0153105,0.00018788,0.000130505,7.22142e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #1183 ! Flux pairs: 2-BTP(1), S(164); C#CC(4416), C#CC(4416); 2-BTP(1)+C#CC(4416)(+M)=S(164)+C#CC(4416)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.236e+01 -2.257e-02 -1.550e-02 -8.420e-03 / CHEB/ 2.038e+01 1.647e-02 1.123e-02 6.024e-03 / CHEB/ 2.427e-01 8.091e-04 5.987e-04 3.647e-04 / CHEB/ 3.468e-02 5.048e-04 3.501e-04 1.933e-04 / CHEB/ -7.998e-03 3.010e-04 2.091e-04 1.158e-04 / CHEB/ -1.531e-02 1.879e-04 1.305e-04 7.221e-05 / DUPLICATE

19800.

⇔

PDepNetwork #1182

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-20.3	-5.6	-0.6	+1.9
log₁₀(k(10 bar)/[mole,m,s])	-20.3	-5.6	-0.6	+1.9

Chebyshev(coeffs=[[-12.1196,-0.0241442,-0.0165756,-0.00899359],[21.3196,0.0166869,0.011365,0.00608258],[0.237124,0.00116253,0.000842383,0.000497794],[0.0223991,0.000896273,0.000619699,0.000340314],[-0.0196165,0.000562765,0.000390186,0.000215244],[-0.0236684,0.000331208,0.000229897,0.000127058]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #1182 ! Flux pairs: 2-BTP(1), S(164); C#CC(4416), C#CC(4416); 2-BTP(1)+C#CC(4416)(+M)=S(164)+C#CC(4416)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.212e+01 -2.414e-02 -1.658e-02 -8.994e-03 / CHEB/ 2.132e+01 1.669e-02 1.137e-02 6.083e-03 / CHEB/ 2.371e-01 1.163e-03 8.424e-04 4.978e-04 / CHEB/ 2.240e-02 8.963e-04 6.197e-04 3.403e-04 / CHEB/ -1.962e-02 5.628e-04 3.902e-04 2.152e-04 / CHEB/ -2.367e-02 3.312e-04 2.299e-04 1.271e-04 / DUPLICATE

19839.

⇔

PDepNetwork #1181

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-20.7	-6.3	-1.3	+1.2
log₁₀(k(10 bar)/[mole,m,s])	-20.8	-6.3	-1.3	+1.2

Chebyshev(coeffs=[[-12.613,-0.0245689,-0.016866,-0.00915012],[21.0818,0.0164641,0.0112067,0.00599173],[0.246924,0.000842198,0.000621511,0.000377063],[0.0384498,0.000672293,0.00046447,0.000254744],[-0.00594661,0.000432443,0.000299695,0.000165201],[-0.0141827,0.00027303,0.000189316,0.000104449]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #1181 ! Flux pairs: 2-BTP(1), S(164); C#CC(4416), C#CC(4416); 2-BTP(1)+C#CC(4416)(+M)=S(164)+C#CC(4416)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.261e+01 -2.457e-02 -1.687e-02 -9.150e-03 / CHEB/ 2.108e+01 1.646e-02 1.121e-02 5.992e-03 / CHEB/ 2.469e-01 8.422e-04 6.215e-04 3.771e-04 / CHEB/ 3.845e-02 6.723e-04 4.645e-04 2.547e-04 / CHEB/ -5.947e-03 4.324e-04 2.997e-04 1.652e-04 / CHEB/ -1.418e-02 2.730e-04 1.893e-04 1.044e-04 / DUPLICATE

19870.

⇔

PDepNetwork #1194

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+1.5	+3.8	+4.6	+5.0
log₁₀(k(10 bar)/[mole,m,s])	+1.5	+3.7	+4.6	+5.0

Chebyshev(coeffs=[[7.85406,-0.00725652,-0.00502555,-0.00276716],[3.31345,0.00487713,0.00336348,0.00183897],[0.107917,-0.000611745,-0.000415059,-0.000220656],[0.0267865,0.000175591,0.000119726,6.4204e-05],[0.00701868,6.83522e-05,4.75485e-05,2.63729e-05],[0.00196415,2.83426e-05,1.97116e-05,1.09294e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #1194 ! Flux pairs: C#CC(4416), C#CC(4416); O2(157), O2(4); O2(157)+C#CC(4416)(+M)=O2(4)+C#CC(4416)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.854e+00 -7.257e-03 -5.026e-03 -2.767e-03 / CHEB/ 3.313e+00 4.877e-03 3.363e-03 1.839e-03 / CHEB/ 1.079e-01 -6.117e-04 -4.151e-04 -2.207e-04 / CHEB/ 2.679e-02 1.756e-04 1.197e-04 6.420e-05 / CHEB/ 7.019e-03 6.835e-05 4.755e-05 2.637e-05 / CHEB/ 1.964e-03 2.834e-05 1.971e-05 1.093e-05 / DUPLICATE

19892.

⇔

PDepNetwork #1193

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+0.1	+3.4	+4.4	+4.8
log₁₀(k(10 bar)/[mole,m,s])	+0.1	+3.4	+4.4	+4.8

Chebyshev(coeffs=[[6.35324,-0.0153937,-0.0106109,-0.00579658],[4.98234,0.0107832,0.00738616,0.00399206],[-0.191056,-0.000397981,-0.000253918,-0.000119975],[-0.0510427,-0.000245318,-0.000169542,-9.30132e-05],[-0.0178155,-8.07168e-05,-5.57527e-05,-3.05625e-05],[-0.00917551,2.16355e-05,1.48223e-05,8.01349e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #1193 ! Flux pairs: C#CC(4416), C#CC(4416); O2(157), O2(4); O2(157)+C#CC(4416)(+M)=O2(4)+C#CC(4416)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.353e+00 -1.539e-02 -1.061e-02 -5.797e-03 / CHEB/ 4.982e+00 1.078e-02 7.386e-03 3.992e-03 / CHEB/ -1.911e-01 -3.980e-04 -2.539e-04 -1.200e-04 / CHEB/ -5.104e-02 -2.453e-04 -1.695e-04 -9.301e-05 / CHEB/ -1.782e-02 -8.072e-05 -5.575e-05 -3.056e-05 / CHEB/ -9.176e-03 2.164e-05 1.482e-05 8.013e-06 / DUPLICATE

408.

⇔

PDepNetwork #3

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-14.0	-6.9	-5.0	-4.3
log₁₀(k(10 bar)/[mole,m,s])	-13.0	-5.9	-4.0	-3.3

Chebyshev(coeffs=[[-7.51529,1.94445,-0.0377801,-0.0201747],[10.3899,0.048466,0.0328479,0.0174324],[-0.551348,0.0120672,0.00815112,0.0043016],[-0.243684,-0.00532585,-0.00348889,-0.00173998],[-0.0743164,-0.00508105,-0.00337789,-0.0017321],[-0.0565546,0.00182999,0.0011586,0.000539637]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -12.14
S298 (cal/mol*K) = -39.02
G298 (kcal/mol) = -0.51

! PDep reaction: PDepNetwork #3 ! Flux pairs: O2(4), S(160); 2-BTP(1), S(160); O2(4)+2-BTP(1)(+M)=S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.515e+00 1.944e+00 -3.778e-02 -2.017e-02 / CHEB/ 1.039e+01 4.847e-02 3.285e-02 1.743e-02 / CHEB/ -5.513e-01 1.207e-02 8.151e-03 4.302e-03 / CHEB/ -2.437e-01 -5.326e-03 -3.489e-03 -1.740e-03 / CHEB/ -7.432e-02 -5.081e-03 -3.378e-03 -1.732e-03 / CHEB/ -5.655e-02 1.830e-03 1.159e-03 5.396e-04 / DUPLICATE

473.

⇔

PDepNetwork #4

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-11.5	-3.5	-0.8	+0.6
log₁₀(k(10 bar)/[mole,m,s])	-11.6	-3.5	-0.8	+0.6

Chebyshev(coeffs=[[-4.33965,-0.0228066,-0.0156489,-0.00848304],[11.6011,0.0193324,0.0131816,0.00706853],[0.153575,0.000981945,0.0007315,0.000449697],[-0.000905261,0.00023713,0.000167339,9.50408e-05],[-0.0184249,6.73273e-06,5.90579e-06,4.39322e-06],[-0.0137846,-2.67009e-05,-1.83626e-05,-9.99076e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -12.14
S298 (cal/mol*K) = -39.02
G298 (kcal/mol) = -0.51

! PDep reaction: PDepNetwork #4 ! Flux pairs: O2(4), S(160); 2-BTP(1), S(160); O2(4)+2-BTP(1)(+M)=S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.340e+00 -2.281e-02 -1.565e-02 -8.483e-03 / CHEB/ 1.160e+01 1.933e-02 1.318e-02 7.069e-03 / CHEB/ 1.536e-01 9.819e-04 7.315e-04 4.497e-04 / CHEB/ -9.053e-04 2.371e-04 1.673e-04 9.504e-05 / CHEB/ -1.842e-02 6.733e-06 5.906e-06 4.393e-06 / CHEB/ -1.378e-02 -2.670e-05 -1.836e-05 -9.991e-06 / DUPLICATE

567.

⇔

PDepNetwork #11

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-4.9	-1.2	+0.3	+1.0
log₁₀(k(10 bar)/[mole,m,s])	-4.9	-1.2	+0.3	+1.0

Chebyshev(coeffs=[[1.86613,-0.000515657,-0.000358848,-0.000199173],[5.25944,7.51392e-05,5.22838e-05,2.90139e-05],[0.307507,-2.00907e-05,-1.39732e-05,-7.74836e-06],[0.0473664,4.91362e-05,3.41881e-05,1.89701e-05],[-0.0148718,4.09795e-05,2.85142e-05,1.5823e-05],[-0.0177209,2.17038e-05,1.51023e-05,8.38096e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -34.68
S298 (cal/mol*K) = -39.02
G298 (kcal/mol) = -23.06

! PDep reaction: PDepNetwork #11 ! Flux pairs: O2(157), S(160); 2-BTP(1), S(160); O2(157)+2-BTP(1)(+M)=S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.866e+00 -5.157e-04 -3.588e-04 -1.992e-04 / CHEB/ 5.259e+00 7.514e-05 5.228e-05 2.901e-05 / CHEB/ 3.075e-01 -2.009e-05 -1.397e-05 -7.748e-06 / CHEB/ 4.737e-02 4.914e-05 3.419e-05 1.897e-05 / CHEB/ -1.487e-02 4.098e-05 2.851e-05 1.582e-05 / CHEB/ -1.772e-02 2.170e-05 1.510e-05 8.381e-06 / DUPLICATE

597.

⇔

PDepNetwork #10

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-2.7	-1.4	-1.5	-1.8
log₁₀(k(10 bar)/[mole,m,s])	-1.7	-0.4	-0.5	-0.8

Chebyshev(coeffs=[[2.87742,1.93163,-0.0461822,-0.0243669],[2.07044,0.0575076,0.0387118,0.020301],[-0.676739,0.0181348,0.0120574,0.00618661],[-0.256548,-0.00677665,-0.00433393,-0.00206187],[-0.0748102,-0.00719874,-0.004697,-0.00232608],[-0.0553108,0.00213625,0.00129313,0.000544685]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -34.68
S298 (cal/mol*K) = -39.02
G298 (kcal/mol) = -23.06

! PDep reaction: PDepNetwork #10 ! Flux pairs: O2(157), S(160); 2-BTP(1), S(160); O2(157)+2-BTP(1)(+M)=S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.877e+00 1.932e+00 -4.618e-02 -2.437e-02 / CHEB/ 2.070e+00 5.751e-02 3.871e-02 2.030e-02 / CHEB/ -6.767e-01 1.813e-02 1.206e-02 6.187e-03 / CHEB/ -2.565e-01 -6.777e-03 -4.334e-03 -2.062e-03 / CHEB/ -7.481e-02 -7.199e-03 -4.697e-03 -2.326e-03 / CHEB/ -5.531e-02 2.136e-03 1.293e-03 5.447e-04 / DUPLICATE

1124.

⇔

PDepNetwork #37

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.6	+4.6	+4.4	+4.2
log₁₀(k(10 bar)/[mole,m,s])	+4.6	+4.6	+4.4	+4.2

Chebyshev(coeffs=[[10.4642,-0.0181738,-0.0125036,-0.00680894],[-0.113631,0.0161121,0.0110342,0.00596186],[-0.208462,0.000943864,0.000688776,0.000411317],[-0.10504,0.000188276,0.000132573,7.50238e-05],[-0.0452339,-0.000108881,-7.45513e-05,-4.02636e-05],[-0.0141972,-0.000146308,-0.000101306,-5.57606e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -68.28
S298 (cal/mol*K) = -51.23
G298 (kcal/mol) = -53.02

! PDep reaction: PDepNetwork #37 ! Flux pairs: O2(4), S(160); S(164), S(160); O2(4)+S(164)(+M)=S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.046e+01 -1.817e-02 -1.250e-02 -6.809e-03 / CHEB/ -1.136e-01 1.611e-02 1.103e-02 5.962e-03 / CHEB/ -2.085e-01 9.439e-04 6.888e-04 4.113e-04 / CHEB/ -1.050e-01 1.883e-04 1.326e-04 7.502e-05 / CHEB/ -4.523e-02 -1.089e-04 -7.455e-05 -4.026e-05 / CHEB/ -1.420e-02 -1.463e-04 -1.013e-04 -5.576e-05 / DUPLICATE

1581.

⇔

PDepNetwork #36

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+1.2	+0.5	-0.4	-1.1
log₁₀(k(10 bar)/[mole,m,s])	+2.2	+1.5	+0.6	-0.1

Chebyshev(coeffs=[[6.44949,1.97845,-0.0148468,-0.00810222],[-0.9629,0.0180061,0.0123487,0.00668817],[-0.776222,0.00234646,0.0016602,0.000946235],[-0.298776,-0.000187234,-0.000127995,-6.89131e-05],[-0.0892829,-0.000614168,-0.00042476,-0.000233341],[-0.0594937,9.46697e-05,6.53695e-05,3.58152e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -68.28
S298 (cal/mol*K) = -51.23
G298 (kcal/mol) = -53.02

! PDep reaction: PDepNetwork #36 ! Flux pairs: O2(4), S(160); S(164), S(160); O2(4)+S(164)(+M)=S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.449e+00 1.978e+00 -1.485e-02 -8.102e-03 / CHEB/ -9.629e-01 1.801e-02 1.235e-02 6.688e-03 / CHEB/ -7.762e-01 2.346e-03 1.660e-03 9.462e-04 / CHEB/ -2.988e-01 -1.872e-04 -1.280e-04 -6.891e-05 / CHEB/ -8.928e-02 -6.142e-04 -4.248e-04 -2.333e-04 / CHEB/ -5.949e-02 9.467e-05 6.537e-05 3.582e-05 / DUPLICATE

4165.

⇔

PDepNetwork #227

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-32.8	-14.0	-7.5	-4.2
log₁₀(k(10 bar)/[mole,m,s])	-32.8	-14.0	-7.5	-4.2

Chebyshev(coeffs=[[-24.0372,-0.0237381,-0.0162146,-0.00872228],[27.423,0.023801,0.0161622,0.00860597],[0.28816,8.70346e-05,0.000128123,0.000132325],[0.0594237,-0.00280444,-0.00189037,-0.000993523],[0.0131397,0.00102033,0.000665406,0.000328872],[0.00316987,-0.000516766,-0.000341162,-0.000172665]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 74.03
S298 (cal/mol*K) = -4.95
G298 (kcal/mol) = 75.51

! PDep reaction: PDepNetwork #227 ! Flux pairs: S(161), S(160); O2(4), O(9); O2(4)+S(161)(+M)=O(9)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.404e+01 -2.374e-02 -1.621e-02 -8.722e-03 / CHEB/ 2.742e+01 2.380e-02 1.616e-02 8.606e-03 / CHEB/ 2.882e-01 8.703e-05 1.281e-04 1.323e-04 / CHEB/ 5.942e-02 -2.804e-03 -1.890e-03 -9.935e-04 / CHEB/ 1.314e-02 1.020e-03 6.654e-04 3.289e-04 / CHEB/ 3.170e-03 -5.168e-04 -3.412e-04 -1.727e-04 / DUPLICATE

4201.

⇔

PDepNetwork #226

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-39.2	-16.8	-8.8	-4.5
log₁₀(k(10 bar)/[mole,m,s])	-39.2	-16.8	-8.8	-4.5

Chebyshev(coeffs=[[-29.4874,-0.00352942,-0.00244849,-0.00135201],[32.4213,-0.00206981,-0.00143233,-0.000787632],[0.876694,-0.000310025,-0.00021425,-0.000117549],[0.208196,-0.000330959,-0.000229836,-0.000127127],[0.0470439,-0.000150648,-0.000104324,-5.7434e-05],[0.00752001,-0.000126159,-8.72496e-05,-4.79281e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 74.03
S298 (cal/mol*K) = -4.95
G298 (kcal/mol) = 75.51

! PDep reaction: PDepNetwork #226 ! Flux pairs: S(161), S(160); O2(4), O(9); O2(4)+S(161)(+M)=O(9)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.949e+01 -3.529e-03 -2.448e-03 -1.352e-03 / CHEB/ 3.242e+01 -2.070e-03 -1.432e-03 -7.876e-04 / CHEB/ 8.767e-01 -3.100e-04 -2.143e-04 -1.175e-04 / CHEB/ 2.082e-01 -3.310e-04 -2.298e-04 -1.271e-04 / CHEB/ 4.704e-02 -1.506e-04 -1.043e-04 -5.743e-05 / CHEB/ 7.520e-03 -1.262e-04 -8.725e-05 -4.793e-05 / DUPLICATE

6200.

⇔

PDepNetwork #359

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-16.4	-6.0	-2.1	-0.0
log₁₀(k(10 bar)/[mole,m,s])	-16.5	-6.0	-2.1	-0.0

Chebyshev(coeffs=[[-8.68712,-0.223181,-0.116068,-0.0364804],[15.211,0.205227,0.0942031,0.0189478],[0.531067,-0.0251972,-0.00559987,0.00397494],[0.154495,0.0134918,0.00700474,0.00241357],[0.0408362,0.014553,0.0081681,0.00304168],[0.00133713,-0.00273704,-0.000628487,0.00049215]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 15.97
S298 (cal/mol*K) = -0.47
G298 (kcal/mol) = 16.11

! PDep reaction: PDepNetwork #359 ! Flux pairs: S(161), S(160); CF3O2(404), CF3O(48); CF3O2(404)+S(161)(+M)=CF3O(48)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.687e+00 -2.232e-01 -1.161e-01 -3.648e-02 / CHEB/ 1.521e+01 2.052e-01 9.420e-02 1.895e-02 / CHEB/ 5.311e-01 -2.520e-02 -5.600e-03 3.975e-03 / CHEB/ 1.545e-01 1.349e-02 7.005e-03 2.414e-03 / CHEB/ 4.084e-02 1.455e-02 8.168e-03 3.042e-03 / CHEB/ 1.337e-03 -2.737e-03 -6.285e-04 4.922e-04 / DUPLICATE

7868.

⇔

PDepNetwork #360

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-12.9	-3.4	-0.3	+1.2
log₁₀(k(10 bar)/[mole,m,s])	-13.7	-3.9	-0.5	+1.1

Chebyshev(coeffs=[[-5.89365,-1.12976,-0.186408,0.00897742],[13.9379,0.861239,-0.0251222,-0.0519486],[0.0189673,0.159243,0.106956,-0.0135284],[0.0257827,0.0357586,0.0465996,0.014878],[0.0226983,0.0320197,0.0109285,0.00879858],[-0.0174786,-0.00425703,0.00484713,0.00489577]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 15.97
S298 (cal/mol*K) = -0.47
G298 (kcal/mol) = 16.11

! PDep reaction: PDepNetwork #360 ! Flux pairs: S(161), S(160); CF3O2(404), CF3O(48); CF3O2(404)+S(161)(+M)=CF3O(48)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.894e+00 -1.130e+00 -1.864e-01 8.977e-03 / CHEB/ 1.394e+01 8.612e-01 -2.512e-02 -5.195e-02 / CHEB/ 1.897e-02 1.592e-01 1.070e-01 -1.353e-02 / CHEB/ 2.578e-02 3.576e-02 4.660e-02 1.488e-02 / CHEB/ 2.270e-02 3.202e-02 1.093e-02 8.799e-03 / CHEB/ -1.748e-02 -4.257e-03 4.847e-03 4.896e-03 / DUPLICATE

10077.

⇔

PDepNetwork #523

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-17.2	-6.4	-2.4	-0.3
log₁₀(k(10 bar)/[mole,m,s])	-17.4	-6.5	-2.5	-0.3

Chebyshev(coeffs=[[-9.38988,-0.285459,-0.132933,-0.0344742],[15.645,0.231501,0.0902292,0.0103679],[0.59053,0.0174067,0.0149528,0.00782104],[0.173531,0.0163744,0.00997133,0.0041198],[0.0391548,-0.00339912,0.000253089,0.00144722],[0.00273879,-0.0100496,-0.0044652,-0.000740819]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 20.39
S298 (cal/mol*K) = -5.21
G298 (kcal/mol) = 21.94

! PDep reaction: PDepNetwork #523 ! Flux pairs: S(161), S(160); HO2(13), OH(2); HO2(13)+S(161)(+M)=OH(2)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.390e+00 -2.855e-01 -1.329e-01 -3.447e-02 / CHEB/ 1.564e+01 2.315e-01 9.023e-02 1.037e-02 / CHEB/ 5.905e-01 1.741e-02 1.495e-02 7.821e-03 / CHEB/ 1.735e-01 1.637e-02 9.971e-03 4.120e-03 / CHEB/ 3.915e-02 -3.399e-03 2.531e-04 1.447e-03 / CHEB/ 2.739e-03 -1.005e-02 -4.465e-03 -7.408e-04 / DUPLICATE

10113.

⇔

PDepNetwork #524

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-14.0	-3.9	-0.5	+1.1
log₁₀(k(10 bar)/[mole,m,s])	-14.9	-4.5	-0.8	+0.9

Chebyshev(coeffs=[[-6.69513,-1.21036,-0.188719,0.0180118],[14.4438,0.788437,-0.02773,-0.051054],[0.18702,0.275583,0.0761082,-0.0241471],[0.0173888,0.0836744,0.0517231,0.00393266],[-0.0544718,-0.00638361,0.0263667,0.0113281],[-0.0484949,-0.0275987,0.00680126,0.0098086]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 20.39
S298 (cal/mol*K) = -5.21
G298 (kcal/mol) = 21.94

! PDep reaction: PDepNetwork #524 ! Flux pairs: S(161), S(160); HO2(13), OH(2); HO2(13)+S(161)(+M)=OH(2)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.695e+00 -1.210e+00 -1.887e-01 1.801e-02 / CHEB/ 1.444e+01 7.884e-01 -2.773e-02 -5.105e-02 / CHEB/ 1.870e-01 2.756e-01 7.611e-02 -2.415e-02 / CHEB/ 1.739e-02 8.367e-02 5.172e-02 3.933e-03 / CHEB/ -5.447e-02 -6.384e-03 2.637e-02 1.133e-02 / CHEB/ -4.849e-02 -2.760e-02 6.801e-03 9.809e-03 / DUPLICATE

20039.

⇔

PDepNetwork #3

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-11.5	-3.5	-0.7	+0.6
log₁₀(k(10 bar)/[mole,m,s])	-11.6	-3.5	-0.8	+0.6

Chebyshev(coeffs=[[-4.35819,-0.0498657,-0.0339783,-0.0182017],[11.6252,0.0472262,0.032071,0.0170789],[0.145338,0.00822273,0.00560838,0.00301008],[-0.0174088,-0.00561995,-0.00372836,-0.00190409],[-0.0290933,-0.00390539,-0.00262321,-0.00137042],[-0.0163334,0.00202863,0.00131259,0.000639082]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -69.56
S298 (cal/mol*K) = 3.85
G298 (kcal/mol) = -70.71

! PDep reaction: PDepNetwork #3 ! Flux pairs: 2-BTP(1), S(1307); O2(4), CH2O(20); O2(4)+2-BTP(1)(+M)=CH2O(20)+S(1307)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.358e+00 -4.987e-02 -3.398e-02 -1.820e-02 / CHEB/ 1.163e+01 4.723e-02 3.207e-02 1.708e-02 / CHEB/ 1.453e-01 8.223e-03 5.608e-03 3.010e-03 / CHEB/ -1.741e-02 -5.620e-03 -3.728e-03 -1.904e-03 / CHEB/ -2.909e-02 -3.905e-03 -2.623e-03 -1.370e-03 / CHEB/ -1.633e-02 2.029e-03 1.313e-03 6.391e-04 /

20053.

⇔

PDepNetwork #10

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-0.4	+1.9	+2.7	+3.0
log₁₀(k(10 bar)/[mole,m,s])	-0.5	+1.9	+2.7	+3.0

Chebyshev(coeffs=[[5.88904,-0.0611346,-0.0414007,-0.0219429],[3.31892,0.0566619,0.0382396,0.0201437],[0.0494372,0.0126065,0.00846592,0.00442294],[-0.0180652,-0.00763404,-0.00497315,-0.00245436],[-0.0269114,-0.00559882,-0.00370476,-0.00188388],[-0.0163205,0.00263573,0.00165491,0.000757661]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -92.10
S298 (cal/mol*K) = 3.85
G298 (kcal/mol) = -93.25

! PDep reaction: PDepNetwork #10 ! Flux pairs: 2-BTP(1), S(1307); O2(157), CH2O(20); O2(157)+2-BTP(1)(+M)=CH2O(20)+S(1307)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.889e+00 -6.113e-02 -4.140e-02 -2.194e-02 / CHEB/ 3.319e+00 5.666e-02 3.824e-02 2.014e-02 / CHEB/ 4.944e-02 1.261e-02 8.466e-03 4.423e-03 / CHEB/ -1.807e-02 -7.634e-03 -4.973e-03 -2.454e-03 / CHEB/ -2.691e-02 -5.599e-03 -3.705e-03 -1.884e-03 / CHEB/ -1.632e-02 2.636e-03 1.655e-03 7.577e-04 /

20067.

⇔

PDepNetwork #36

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.6	+4.6	+4.4	+4.2
log₁₀(k(10 bar)/[mole,m,s])	+4.6	+4.6	+4.4	+4.2

Chebyshev(coeffs=[[10.4731,-0.0207664,-0.0143036,-0.00780408],[-0.0879989,0.0184503,0.0126581,0.00686007],[-0.196834,0.00216356,0.00153459,0.000878055],[-0.101031,-0.000350968,-0.000241173,-0.000131031],[-0.0439903,-0.000677277,-0.000468606,-0.000257611],[-0.0134876,2.7545e-05,1.88084e-05,1.01108e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -125.70
S298 (cal/mol*K) = -8.36
G298 (kcal/mol) = -123.21

! PDep reaction: PDepNetwork #36 ! Flux pairs: S(164), S(1307); O2(4), CH2O(20); O2(4)+S(164)(+M)=CH2O(20)+S(1307)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.047e+01 -2.077e-02 -1.430e-02 -7.804e-03 / CHEB/ -8.800e-02 1.845e-02 1.266e-02 6.860e-03 / CHEB/ -1.968e-01 2.164e-03 1.535e-03 8.781e-04 / CHEB/ -1.010e-01 -3.510e-04 -2.412e-04 -1.310e-04 / CHEB/ -4.399e-02 -6.773e-04 -4.686e-04 -2.576e-04 / CHEB/ -1.349e-02 2.754e-05 1.881e-05 1.011e-05 /

20094.

⇔

PDepNetwork #1283

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+8.1	+9.6	+9.6	+9.6
log₁₀(k(10 bar)/[mole,m,s])	+8.2	+10.3	+10.6	+10.6

Chebyshev(coeffs=[[7.87217,0.886154,-0.095486,0.00709149],[2.15047,1.05221,0.00923764,-0.0195443],[-0.325147,0.243823,0.0861114,-0.00130539],[-0.189139,-0.0826908,0.0325431,0.0130682],[-0.0332634,-0.0957327,-0.0117651,0.00622597],[0.00653182,-0.0253983,-0.0186803,-0.00194874]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -57.42
S298 (cal/mol*K) = 42.87
G298 (kcal/mol) = -70.19

! PDep reaction: PDepNetwork #1283 ! Flux pairs: S(160), CH2O(20); S(160), S(1307); S(160)(+M)=CH2O(20)+S(1307)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.872e+00 8.862e-01 -9.549e-02 7.091e-03 / CHEB/ 2.150e+00 1.052e+00 9.238e-03 -1.954e-02 / CHEB/ -3.251e-01 2.438e-01 8.611e-02 -1.305e-03 / CHEB/ -1.891e-01 -8.269e-02 3.254e-02 1.307e-02 / CHEB/ -3.326e-02 -9.573e-02 -1.177e-02 6.226e-03 / CHEB/ 6.532e-03 -2.540e-02 -1.868e-02 -1.949e-03 /

20160.

⇔

PDepNetwork #1292

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-24.0	-8.2	-2.8	-0.0
log₁₀(k(10 bar)/[mole,m,s])	-24.0	-8.2	-2.8	-0.0

Chebyshev(coeffs=[[-15.693,-0.016363,-0.0112826,-0.00616691],[23.028,0.0107599,0.00737857,0.00399569],[0.24072,0.00105839,0.000746377,0.000423196],[0.0362931,0.000390214,0.00027251,0.000152128],[-0.00531596,0.000281523,0.000195034,0.000107449],[-0.0107786,0.000144925,0.000100565,5.55534e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #1292 ! Flux pairs: 2-BTP(1), S(164); S(1307), S(1307); S(1307)+2-BTP(1)(+M)=S(1307)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.569e+01 -1.636e-02 -1.128e-02 -6.167e-03 / CHEB/ 2.303e+01 1.076e-02 7.379e-03 3.996e-03 / CHEB/ 2.407e-01 1.058e-03 7.464e-04 4.232e-04 / CHEB/ 3.629e-02 3.902e-04 2.725e-04 1.521e-04 / CHEB/ -5.316e-03 2.815e-04 1.950e-04 1.074e-04 / CHEB/ -1.078e-02 1.449e-04 1.006e-04 5.555e-05 / DUPLICATE

20206.

⇔

PDepNetwork #1291

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-22.3	-7.5	-2.7	-0.3
log₁₀(k(10 bar)/[mole,m,s])	-22.3	-7.5	-2.7	-0.3

Chebyshev(coeffs=[[-14.2556,-0.0282139,-0.0192822,-0.0103819],[21.3884,0.0249407,0.0169279,0.00900585],[0.0439171,0.00230301,0.00166854,0.000985656],[-0.0723454,0.000678491,0.000475589,0.000267172],[-0.0511983,-0.000140121,-9.27988e-05,-4.72053e-05],[-0.0228833,-0.000355222,-0.000244291,-0.000132929]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #1291 ! Flux pairs: 2-BTP(1), S(164); S(1307), S(1307); S(1307)+2-BTP(1)(+M)=S(1307)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.426e+01 -2.821e-02 -1.928e-02 -1.038e-02 / CHEB/ 2.139e+01 2.494e-02 1.693e-02 9.006e-03 / CHEB/ 4.392e-02 2.303e-03 1.669e-03 9.857e-04 / CHEB/ -7.235e-02 6.785e-04 4.756e-04 2.672e-04 / CHEB/ -5.120e-02 -1.401e-04 -9.280e-05 -4.721e-05 / CHEB/ -2.288e-02 -3.552e-04 -2.443e-04 -1.329e-04 / DUPLICATE

20250.

⇔

PDepNetwork #1290

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-23.2	-7.6	-2.1	+0.6
log₁₀(k(10 bar)/[mole,m,s])	-23.2	-7.6	-2.2	+0.6

Chebyshev(coeffs=[[-14.8683,-0.0278383,-0.0190693,-0.0103076],[22.7469,0.0193782,0.013151,0.00699492],[0.312847,0.00120562,0.000885877,0.000534108],[0.0544041,0.000896471,0.000619046,0.000339253],[-0.00137886,0.000517659,0.00035884,0.000197883],[-0.0115951,0.00026128,0.000181622,0.000100618]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #1290 ! Flux pairs: 2-BTP(1), S(164); S(1307), S(1307); S(1307)+2-BTP(1)(+M)=S(1307)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.487e+01 -2.784e-02 -1.907e-02 -1.031e-02 / CHEB/ 2.275e+01 1.938e-02 1.315e-02 6.995e-03 / CHEB/ 3.128e-01 1.206e-03 8.859e-04 5.341e-04 / CHEB/ 5.440e-02 8.965e-04 6.190e-04 3.393e-04 / CHEB/ -1.379e-03 5.177e-04 3.588e-04 1.979e-04 / CHEB/ -1.160e-02 2.613e-04 1.816e-04 1.006e-04 / DUPLICATE

20292.

⇔

PDepNetwork #1289

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-20.5	-6.1	-1.4	+0.8
log₁₀(k(10 bar)/[mole,m,s])	-20.5	-6.1	-1.4	+0.7

Chebyshev(coeffs=[[-12.5742,-0.0285856,-0.0195346,-0.0105162],[20.7957,0.024781,0.0168205,0.00894962],[-0.00676782,0.00303692,0.00216841,0.0012532],[-0.119517,0.00118977,0.000827658,0.000459171],[-0.0792821,-9.04938e-05,-5.68051e-05,-2.5903e-05],[-0.0333661,-0.000550346,-0.000377652,-0.000204736]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #1289 ! Flux pairs: 2-BTP(1), S(164); S(1307), S(1307); S(1307)+2-BTP(1)(+M)=S(1307)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.257e+01 -2.859e-02 -1.953e-02 -1.052e-02 / CHEB/ 2.080e+01 2.478e-02 1.682e-02 8.950e-03 / CHEB/ -6.768e-03 3.037e-03 2.168e-03 1.253e-03 / CHEB/ -1.195e-01 1.190e-03 8.277e-04 4.592e-04 / CHEB/ -7.928e-02 -9.049e-05 -5.681e-05 -2.590e-05 / CHEB/ -3.337e-02 -5.503e-04 -3.777e-04 -2.047e-04 / DUPLICATE

21891.

⇔

PDepNetwork #1316

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.6	+9.0	+9.3	+9.3
log₁₀(k(10 bar)/[mole,m,s])	+8.4	+9.8	+10.2	+10.3

Chebyshev(coeffs=[[7.48381,1.69498,-0.159542,-0.0454785],[2.05693,0.179383,0.0625138,0.00670056],[-0.191705,0.0352927,0.00228521,-0.000330103],[-0.0516665,0.0199072,-0.0033143,-0.00202225],[-0.0489577,0.0224847,0.000779687,-0.00057745],[-0.0485658,0.0185628,0.00244875,0.000645754]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -46.26
S298 (cal/mol*K) = -4.07
G298 (kcal/mol) = -45.05

! PDep reaction: PDepNetwork #1316 ! Flux pairs: C3H4(5626), C#CC(4416); C3H4(5626)(+M)=C#CC(4416)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.484e+00 1.695e+00 -1.595e-01 -4.548e-02 / CHEB/ 2.057e+00 1.794e-01 6.251e-02 6.701e-03 / CHEB/ -1.917e-01 3.529e-02 2.285e-03 -3.301e-04 / CHEB/ -5.167e-02 1.991e-02 -3.314e-03 -2.022e-03 / CHEB/ -4.896e-02 2.248e-02 7.797e-04 -5.775e-04 / CHEB/ -4.857e-02 1.856e-02 2.449e-03 6.458e-04 /

10753.

⇔

PDepNetwork #482

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-17.7	+0.1	+5.3	+7.2
log₁₀(k(10 bar)/[mole,m,s])	-18.7	-0.1	+5.6	+7.8

Chebyshev(coeffs=[[-15.4421,-0.993513,-0.319958,-0.0344025],[24.3492,1.83788,0.013964,-0.0220036],[-0.0250744,0.585223,0.0535321,-0.0160501],[-0.522226,0.0402856,0.0296329,0.0114638],[-0.350028,-0.0379234,0.00383244,0.00921415],[-0.097185,-0.0200677,-0.0084533,-0.00358831]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 27.41
S298 (cal/mol*K) = 35.44
G298 (kcal/mol) = 16.85

! PDep reaction: PDepNetwork #482 ! Flux pairs: S(1503), HBR(92); S(1503), S(3200); S(1503)(+M)=HBR(92)+S(3200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.544e+01 -9.935e-01 -3.200e-01 -3.440e-02 / CHEB/ 2.435e+01 1.838e+00 1.396e-02 -2.200e-02 / CHEB/ -2.507e-02 5.852e-01 5.353e-02 -1.605e-02 / CHEB/ -5.222e-01 4.029e-02 2.963e-02 1.146e-02 / CHEB/ -3.500e-01 -3.792e-02 3.832e-03 9.214e-03 / CHEB/ -9.719e-02 -2.007e-02 -8.453e-03 -3.588e-03 /

19346.

⇔

PDepNetwork #1170

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.7	+5.8	+6.5	+6.9
log₁₀(k(10 bar)/[mole,m,s])	+3.0	+5.7	+6.5	+6.9

Chebyshev(coeffs=[[9.7817,-0.818158,-0.153683,0.0140117],[3.2673,0.935066,0.110125,-0.0390962],[0.0922989,0.00804439,0.0852522,0.0192314],[-0.0493282,-0.120216,-0.0211315,0.0148605],[0.0157587,-0.031358,-0.0269914,-0.00548672],[0.0277212,0.0144709,-0.00219971,-0.00563451]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -2.76
S298 (cal/mol*K) = -4.61
G298 (kcal/mol) = -1.39

! PDep reaction: PDepNetwork #1170 ! Flux pairs: S(2262), S(3200); H(8), H(8); H(8)+S(2262)(+M)=H(8)+S(3200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.782e+00 -8.182e-01 -1.537e-01 1.401e-02 / CHEB/ 3.267e+00 9.351e-01 1.101e-01 -3.910e-02 / CHEB/ 9.230e-02 8.044e-03 8.525e-02 1.923e-02 / CHEB/ -4.933e-02 -1.202e-01 -2.113e-02 1.486e-02 / CHEB/ 1.576e-02 -3.136e-02 -2.699e-02 -5.487e-03 / CHEB/ 2.772e-02 1.447e-02 -2.200e-03 -5.635e-03 /

23030.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.1	+8.0	+8.0	+7.9

Arrhenius(A=(5.74854e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(1.58168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -60.09
S298 (cal/mol*K) = -14.70
G298 (kcal/mol) = -55.71

! Template reaction: Disproportionation-Y ! Flux pairs: S(140), S(835); CF2O2(502), CF3O2(404); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CF2O2(502)+S(140)=CF3O2(404)+S(835) 5.748540e+15 -0.546 0.378

23521.

⇔

PDepNetwork #1417

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-0.1	+3.1	+4.1	+4.6
log₁₀(k(10 bar)/[mole,m,s])	-0.1	+3.1	+4.1	+4.6

Chebyshev(coeffs=[[6.2066,-0.0145316,-0.0100095,-0.00546149],[4.77419,0.0135407,0.0092795,0.00501954],[-0.0961736,-0.00237523,-0.00160309,-0.000844386],[-0.0034144,-0.000503634,-0.000354459,-0.000200326],[-0.0051226,5.44383e-05,3.63657e-05,1.87938e-05],[-0.00911921,9.04562e-05,6.27087e-05,3.4585e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #1417 ! Flux pairs: S(3200), S(3200); O2(157), O2(4); O2(157)+S(3200)(+M)=O2(4)+S(3200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.207e+00 -1.453e-02 -1.001e-02 -5.461e-03 / CHEB/ 4.774e+00 1.354e-02 9.280e-03 5.020e-03 / CHEB/ -9.617e-02 -2.375e-03 -1.603e-03 -8.444e-04 / CHEB/ -3.414e-03 -5.036e-04 -3.545e-04 -2.003e-04 / CHEB/ -5.123e-03 5.444e-05 3.637e-05 1.879e-05 / CHEB/ -9.119e-03 9.046e-05 6.271e-05 3.458e-05 / DUPLICATE

23559.

⇔

PDepNetwork #1416

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+1.0	+3.6	+4.5	+5.1
log₁₀(k(10 bar)/[mole,m,s])	+1.0	+3.6	+4.5	+5.1

Chebyshev(coeffs=[[7.41601,-0.0101991,-0.00705839,-0.00388184],[3.77337,0.00653374,0.00450275,0.00245889],[0.137599,-0.00100927,-0.000689073,-0.000370342],[0.0350483,0.000252267,0.000172279,9.26357e-05],[0.00627918,0.00011778,8.20101e-05,4.55587e-05],[0.00067443,6.5689e-05,4.54228e-05,2.49461e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #1416 ! Flux pairs: S(3200), S(3200); O2(157), O2(4); O2(157)+S(3200)(+M)=O2(4)+S(3200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.416e+00 -1.020e-02 -7.058e-03 -3.882e-03 / CHEB/ 3.773e+00 6.534e-03 4.503e-03 2.459e-03 / CHEB/ 1.376e-01 -1.009e-03 -6.891e-04 -3.703e-04 / CHEB/ 3.505e-02 2.523e-04 1.723e-04 9.264e-05 / CHEB/ 6.279e-03 1.178e-04 8.201e-05 4.556e-05 / CHEB/ 6.744e-04 6.569e-05 4.542e-05 2.495e-05 / DUPLICATE

23602.

⇔

PDepNetwork #1415

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.5	+5.5	+5.8	+5.8
log₁₀(k(10 bar)/[mole,m,s])	+4.3	+5.4	+5.7	+5.8

Chebyshev(coeffs=[[10.5541,-0.249751,-0.141754,-0.0518117],[1.31335,0.20725,0.111505,0.0346821],[0.119893,0.0722045,0.0421717,0.016593],[-0.0690404,-0.0267453,-0.00897351,0.00263493],[-0.0332674,-0.00675634,-0.0045817,-0.0021967],[-0.0125206,0.000579515,-0.00115172,-0.00179188]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #1415 ! Flux pairs: S(3200), S(3200); O2(157), O2(4); O2(157)+S(3200)(+M)=O2(4)+S(3200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.055e+01 -2.498e-01 -1.418e-01 -5.181e-02 / CHEB/ 1.313e+00 2.073e-01 1.115e-01 3.468e-02 / CHEB/ 1.199e-01 7.220e-02 4.217e-02 1.659e-02 / CHEB/ -6.904e-02 -2.675e-02 -8.974e-03 2.635e-03 / CHEB/ -3.327e-02 -6.756e-03 -4.582e-03 -2.197e-03 / CHEB/ -1.252e-02 5.795e-04 -1.152e-03 -1.792e-03 / DUPLICATE

23716.

⇔

PDepNetwork #1438

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-65.1	-28.5	-16.5	-10.5
log₁₀(k(10 bar)/[mole,m,s])	-65.1	-28.5	-16.5	-10.5

Chebyshev(coeffs=[[-54.2421,-0.00150899,-0.00104881,-0.000580939],[53.5037,-0.00142938,-0.000993397,-0.000550163],[-0.0550504,0.000874636,0.000607628,0.000336308],[-0.0996654,0.00132149,0.000917757,0.000507673],[0.0285214,0.000370929,0.000257364,0.000142145],[0.0429737,-0.000330961,-0.000229771,-0.000127031]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 160.19
S298 (cal/mol*K) = 0.34
G298 (kcal/mol) = 160.09

! PDep reaction: PDepNetwork #1438 ! Flux pairs: S(1307), S(200); CH2O(20), O(9); CH2O(20)+S(1307)(+M)=O(9)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.424e+01 -1.509e-03 -1.049e-03 -5.809e-04 / CHEB/ 5.350e+01 -1.429e-03 -9.934e-04 -5.502e-04 / CHEB/ -5.505e-02 8.746e-04 6.076e-04 3.363e-04 / CHEB/ -9.967e-02 1.321e-03 9.178e-04 5.077e-04 / CHEB/ 2.852e-02 3.709e-04 2.574e-04 1.421e-04 / CHEB/ 4.297e-02 -3.310e-04 -2.298e-04 -1.270e-04 /

33744.

⇔

PDepNetwork #995

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-5.4	-1.9	-0.1	+1.1
log₁₀(k(10 bar)/[mole,m,s])	-5.6	-1.9	-0.1	+1.1

Chebyshev(coeffs=[[1.62306,-0.384862,-0.107115,-0.0120661],[5.12936,0.490226,0.11722,0.00517357],[0.808074,-0.0779285,0.00322042,0.00826827],[0.264691,-0.0441187,-0.0166725,-0.00154575],[0.10535,0.00260043,-0.00397884,-0.00212422],[0.0402345,0.00842021,0.00237603,-0.000264401]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -1.55
S298 (cal/mol*K) = 1.58
G298 (kcal/mol) = -2.02

! PDep reaction: PDepNetwork #995 ! Flux pairs: S(835), S(5015); HO2(13), HO2(13); HO2(13)+S(835)(+M)=HO2(13)+S(5015)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.623e+00 -3.849e-01 -1.071e-01 -1.207e-02 / CHEB/ 5.129e+00 4.902e-01 1.172e-01 5.174e-03 / CHEB/ 8.081e-01 -7.793e-02 3.220e-03 8.268e-03 / CHEB/ 2.647e-01 -4.412e-02 -1.667e-02 -1.546e-03 / CHEB/ 1.053e-01 2.600e-03 -3.979e-03 -2.124e-03 / CHEB/ 4.023e-02 8.420e-03 2.376e-03 -2.644e-04 /

100.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.1	+7.0	+7.0

Arrhenius(A=(8.821e+12,'cm^3/(mol*s)'), n=0, Ea=(-590,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -24.12
S298 (cal/mol*K) = -1.17
G298 (kcal/mol) = -23.77

! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CH3O(27); HO2(13), OH(2); HO2(13)+CH3(19)=OH(2)+CH3O(27) 8.821000e+12 0.000 -0.590

101.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.5	+0.7	+2.8	+3.8

Arrhenius(A=(8.104e+12,'cm^3/(mol*s)'), n=0, Ea=(28297,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 29.52
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = 29.80

! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CH3O(27); O2(4), O(9); O2(4)+CH3(19)=O(9)+CH3O(27) 8.104000e+12 0.000 28.297

114.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.4	+7.5	+7.5

Arrhenius(A=(3.79e+13,'cm^3/(mol*s)'), n=0, Ea=(596,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -83.21
S298 (cal/mol*K) = 0.11
G298 (kcal/mol) = -83.24

! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CH2O(20); H(8), H2(10); H(8)+CH3O(27)=H2(10)+CH2O(20) 3.790000e+13 0.000 0.596

115.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.8	+7.8	+7.7

Arrhenius(A=(3.88e+14,'cm^3/(mol*s)'), n=-0.264, Ea=(-26,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -13.20
S298 (cal/mol*K) = 6.91
G298 (kcal/mol) = -15.26

! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CH3(19); H(8), OH(2); H(8)+CH3O(27)=OH(2)+CH3(19) 3.880000e+14 -0.264 -0.026

117.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.6	+6.6	+6.6

Arrhenius(A=(3.78e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -81.81
S298 (cal/mol*K) = 1.76
G298 (kcal/mol) = -82.34

! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CH2O(20); O(9), OH(2); O(9)+CH3O(27)=OH(2)+CH2O(20) 3.780000e+12 0.000 0.000

118.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -97.77
S298 (cal/mol*K) = -2.58
G298 (kcal/mol) = -97.00

! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CH2O(20); OH(2), H2O(5); OH(2)+CH3O(27)=H2O(5)+CH2O(20) 1.810000e+13 0.000 0.000

119.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+4.2	+4.4	+4.5

Arrhenius(A=(6.32e+10,'cm^3/(mol*s)'), n=0, Ea=(2603,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -28.17
S298 (cal/mol*K) = 2.02
G298 (kcal/mol) = -28.77

! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CH2O(20); O2(4), HO2(13); O2(4)+CH3O(27)=HO2(13)+CH2O(20) 6.320000e+10 0.000 2.603

120.

⇔

FFCM1(-)

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -83.98
S298 (cal/mol*K) = -5.60
G298 (kcal/mol) = -82.32

! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CH2O(20); CH3(19), CH4(3); CH3(19)+CH3O(27)=CH2O(20)+CH4(3) 2.400000e+13 0.000 0.000

2289.

⇔

PDepNetwork #102

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-14.4	-1.5	+2.7	+4.7
log₁₀(k(10 bar)/[mole,m,s])	-13.4	-0.5	+3.7	+5.7

Chebyshev(coeffs=[[-12.9432,1.99301,-0.00484332,-0.00266627],[19.2063,0.00749739,0.00518353,0.00284603],[-0.27583,-0.000630281,-0.000427844,-0.000227633],[-0.0843828,-0.000256656,-0.000178588,-9.91011e-05],[0.0251821,0.000143196,9.79916e-05,5.28728e-05],[0.00799435,-0.000217358,-0.00015032,-8.25738e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 61.73
S298 (cal/mol*K) = 32.45
G298 (kcal/mol) = 52.06

! PDep reaction: PDepNetwork #102 ! Flux pairs: CH3O2(448), O(9); CH3O2(448), CH3O(27); CH3O2(448)(+M)=O(9)+CH3O(27)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.294e+01 1.993e+00 -4.843e-03 -2.666e-03 / CHEB/ 1.921e+01 7.497e-03 5.184e-03 2.846e-03 / CHEB/ -2.758e-01 -6.303e-04 -4.278e-04 -2.276e-04 / CHEB/ -8.438e-02 -2.567e-04 -1.786e-04 -9.910e-05 / CHEB/ 2.518e-02 1.432e-04 9.799e-05 5.287e-05 / CHEB/ 7.994e-03 -2.174e-04 -1.503e-04 -8.257e-05 /

6373.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

Arrhenius(A=(7.23e+07,'m^3/(mol*s)'), n=1.69962e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -89.75
S298 (cal/mol*K) = -5.86
G298 (kcal/mol) = -88.00

! Template reaction: Disproportionation ! Flux pairs: S(130), 2-BTP(1); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+S(130)=CH2O(20)+2-BTP(1) 7.230000e+13 0.000 0.000

6526.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 230 CH3O-3 + Br <=> BrH + CH2O-2 in Disproportionation/training This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O] family: Disproportionation""")

H298 (kcal/mol) = -66.41
S298 (cal/mol*K) = 1.95
G298 (kcal/mol) = -66.99

! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH2O(20); BR(90), HBR(92); ! Matched reaction 230 CH3O-3 + Br <=> BrH + CH2O-2 in Disproportionation/training ! This reaction matched rate rule ! [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O] ! family: Disproportionation BR(90)+CH3O(27)=HBR(92)+CH2O(20) 3.000000e+13 0.000 0.000

6605.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+7.0	+7.3	+7.5

H298 (kcal/mol) = -84.83
S298 (cal/mol*K) = -4.92
G298 (kcal/mol) = -83.36

! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH2O(20); CF3(45), CHF3(42); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O ! Multiplied by reaction path degeneracy 3.0 CF3(45)+CH3O(27)=CHF3(42)+CH2O(20) 1.668729e+08 1.589 0.000

6609.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

H298 (kcal/mol) = -79.18
S298 (cal/mol*K) = -8.30
G298 (kcal/mol) = -76.70

! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH2O(20); CH2Br(453), CBr(461); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH2Br(453)+CH3O(27)=CH2O(20)+CBr(461) 7.230000e+13 0.000 0.000

6613.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.9	+7.2	+7.5

H298 (kcal/mol) = -77.24
S298 (cal/mol*K) = -2.54
G298 (kcal/mol) = -76.48

! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+S(164)=CH2O(20)+S(140) 4.636680e+07 1.757 0.000

6628.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 227 CH3O-3 + F <=> FH + CH2O-2 in Disproportionation/training This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_N-2R!H->C] family: Disproportionation""")

H298 (kcal/mol) = -115.12
S298 (cal/mol*K) = -0.11
G298 (kcal/mol) = -115.09

! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH2O(20); F(37), HF(38); ! Matched reaction 227 CH3O-3 + F <=> FH + CH2O-2 in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_N-2R!H->C] ! family: Disproportionation F(37)+CH3O(27)=HF(38)+CH2O(20) 3.000000e+13 0.000 0.000

6649.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

H298 (kcal/mol) = -79.76
S298 (cal/mol*K) = -7.00
G298 (kcal/mol) = -77.67

! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H6(31); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+C2H5(32)=CH2O(20)+C2H6(31) 7.230000e+13 0.000 0.000

6655.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.8	+7.8	+7.8

Arrhenius(A=(7.23e+07,'m^3/(mol*s)'), n=1.69962e-08, Ea=(1.49082,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -67.31
S298 (cal/mol*K) = -5.03
G298 (kcal/mol) = -65.81

! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH2O(20); HCO(17), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 HCO(17)+CH3O(27)=CH2O(20)+CH2O(20) 7.230000e+13 0.000 0.356

8082.

⇔

PDepNetwork #356

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-18.6	-6.9	-2.7	-0.4
log₁₀(k(10 bar)/[mole,m,s])	-18.7	-7.0	-2.7	-0.4

Chebyshev(coeffs=[[-10.6691,-0.184449,-0.102657,-0.0370606],[16.9276,0.140061,0.0710471,0.0193296],[0.555908,0.00298806,0.00419979,0.00371334],[0.155107,0.0206002,0.0115791,0.00430296],[0.0362428,0.00969491,0.00611817,0.00280255],[-0.000894266,-0.00549674,-0.00240282,-0.000285945]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 16.63
S298 (cal/mol*K) = -0.46
G298 (kcal/mol) = 16.77

! PDep reaction: PDepNetwork #356 ! Flux pairs: S(161), S(160); CH3O2(448), CH3O(27); CH3O2(448)+S(161)(+M)=CH3O(27)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.067e+01 -1.844e-01 -1.027e-01 -3.706e-02 / CHEB/ 1.693e+01 1.401e-01 7.105e-02 1.933e-02 / CHEB/ 5.559e-01 2.988e-03 4.200e-03 3.713e-03 / CHEB/ 1.551e-01 2.060e-02 1.158e-02 4.303e-03 / CHEB/ 3.624e-02 9.695e-03 6.118e-03 2.803e-03 / CHEB/ -8.943e-04 -5.497e-03 -2.403e-03 -2.859e-04 / DUPLICATE

8393.

⇔

PDepNetwork #357

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-15.2	-4.5	-0.9	+0.8
log₁₀(k(10 bar)/[mole,m,s])	-16.1	-5.0	-1.1	+0.7

Chebyshev(coeffs=[[-7.8832,-1.14243,-0.193095,0.0172223],[15.5284,0.811192,-0.00284656,-0.0525922],[0.144963,0.246962,0.0939953,-0.0171143],[0.0288295,0.0757703,0.0501535,0.00931722],[-0.0344927,-0.00537754,0.019959,0.0121496],[-0.0415262,-0.0332179,0.00201775,0.00929182]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 16.63
S298 (cal/mol*K) = -0.46
G298 (kcal/mol) = 16.77

! PDep reaction: PDepNetwork #357 ! Flux pairs: S(161), S(160); CH3O2(448), CH3O(27); CH3O2(448)+S(161)(+M)=CH3O(27)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.883e+00 -1.142e+00 -1.931e-01 1.722e-02 / CHEB/ 1.553e+01 8.112e-01 -2.847e-03 -5.259e-02 / CHEB/ 1.450e-01 2.470e-01 9.400e-02 -1.711e-02 / CHEB/ 2.883e-02 7.577e-02 5.015e-02 9.317e-03 / CHEB/ -3.449e-02 -5.378e-03 1.996e-02 1.215e-02 / CHEB/ -4.153e-02 -3.322e-02 2.018e-03 9.292e-03 / DUPLICATE

25149.

⇔

PDepNetwork #309

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+1.8	+1.7	+1.7	+1.7
log₁₀(k(10 bar)/[mole,m,s])	+2.8	+2.7	+2.7	+2.7

Chebyshev(coeffs=[[7.78812,1.99951,-0.0003405,-0.000188971],[-0.0321004,0.000419626,0.000291964,0.000162],[-0.0259035,1.1601e-05,8.09591e-06,4.5143e-06],[0.0216282,-2.23348e-05,-1.55402e-05,-8.62277e-06],[0.0328715,-1.3632e-05,-9.48826e-06,-5.26788e-06],[0.0263657,-5.71556e-06,-3.9787e-06,-2.20942e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -89.61
S298 (cal/mol*K) = -28.87
G298 (kcal/mol) = -81.01

! PDep reaction: PDepNetwork #309 ! Flux pairs: O(9), CH3O(27); CH3(19), CH3O(27); O(9)+CH3(19)(+M)=CH3O(27)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.788e+00 2.000e+00 -3.405e-04 -1.890e-04 / CHEB/ -3.210e-02 4.196e-04 2.920e-04 1.620e-04 / CHEB/ -2.590e-02 1.160e-05 8.096e-06 4.514e-06 / CHEB/ 2.163e-02 -2.233e-05 -1.554e-05 -8.623e-06 / CHEB/ 3.287e-02 -1.363e-05 -9.488e-06 -5.268e-06 / CHEB/ 2.637e-02 -5.716e-06 -3.979e-06 -2.209e-06 /

25153.

⇔

PDepNetwork #1063

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.5	+4.7	+4.5	+4.3
log₁₀(k(10 bar)/[mole,m,s])	+5.1	+5.5	+5.4	+5.3

Chebyshev(coeffs=[[10.0072,1.46838,-0.208339,-0.0256468],[0.579702,0.420354,0.138746,-0.000959463],[-0.318732,0.0700104,0.041448,0.01355],[-0.105514,-0.00402198,0.00351879,0.0043336],[-0.0166223,-0.0100146,-0.00355414,6.44327e-05],[0.0103758,-0.00487754,-0.0023681,-0.000545887]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -20.99
S298 (cal/mol*K) = -23.71
G298 (kcal/mol) = -13.93

! PDep reaction: PDepNetwork #1063 ! Flux pairs: H(8), CH3O(27); CH2O(20), CH3O(27); H(8)+CH2O(20)(+M)=CH3O(27)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.001e+01 1.468e+00 -2.083e-01 -2.565e-02 / CHEB/ 5.797e-01 4.204e-01 1.387e-01 -9.595e-04 / CHEB/ -3.187e-01 7.001e-02 4.145e-02 1.355e-02 / CHEB/ -1.055e-01 -4.022e-03 3.519e-03 4.334e-03 / CHEB/ -1.662e-02 -1.001e-02 -3.554e-03 6.443e-05 / CHEB/ 1.038e-02 -4.878e-03 -2.368e-03 -5.459e-04 /

25187.

⇔

PDepNetwork #1504

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-18.9	-6.1	-1.7	+0.5
log₁₀(k(10 bar)/[mole,m,s])	-18.9	-6.1	-1.7	+0.5

Chebyshev(coeffs=[[-11.1256,-0.000231289,-0.000160969,-8.93567e-05],[18.8456,0.000224051,0.000155925,8.65504e-05],[0.125204,1.96299e-05,1.36677e-05,7.59262e-06],[0.0439135,-1.14475e-05,-7.96684e-06,-4.42227e-06],[0.0170535,-2.08216e-05,-1.44911e-05,-8.0442e-06],[0.00711928,-1.20144e-06,-8.37067e-07,-4.65495e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 57.40
S298 (cal/mol*K) = -4.49
G298 (kcal/mol) = 58.74

! PDep reaction: PDepNetwork #1504 ! Flux pairs: CH3O(27), CH3O2(448); O2(4), O(9); O2(4)+CH3O(27)(+M)=O(9)+CH3O2(448)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.113e+01 -2.313e-04 -1.610e-04 -8.936e-05 / CHEB/ 1.885e+01 2.241e-04 1.559e-04 8.655e-05 / CHEB/ 1.252e-01 1.963e-05 1.367e-05 7.593e-06 / CHEB/ 4.391e-02 -1.145e-05 -7.967e-06 -4.422e-06 / CHEB/ 1.705e-02 -2.082e-05 -1.449e-05 -8.044e-06 / CHEB/ 7.119e-03 -1.201e-06 -8.371e-07 -4.655e-07 /

25890.

⇔

PDepNetwork #1525

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.5	+4.8	+5.1	+4.9
log₁₀(k(10 bar)/[mole,m,s])	+2.5	+4.9	+5.3	+5.3

Chebyshev(coeffs=[[8.51635,0.193965,-0.103217,-0.0273463],[2.80703,0.577194,-0.0272863,0.0208296],[-0.407004,0.365611,-0.026413,-0.00028976],[-0.292325,0.182747,-0.00403844,-0.00677157],[-0.145402,0.0586313,0.00877782,-0.00471211],[-0.0565123,-0.000797019,0.00920065,-0.000209707]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -54.71
S298 (cal/mol*K) = -31.95
G298 (kcal/mol) = -45.19

! PDep reaction: PDepNetwork #1525 ! Flux pairs: BR(90), S(835); S(5016), S(835); BR(90)+S(5016)(+M)=S(835)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.516e+00 1.940e-01 -1.032e-01 -2.735e-02 / CHEB/ 2.807e+00 5.772e-01 -2.729e-02 2.083e-02 / CHEB/ -4.070e-01 3.656e-01 -2.641e-02 -2.898e-04 / CHEB/ -2.923e-01 1.827e-01 -4.038e-03 -6.772e-03 / CHEB/ -1.454e-01 5.863e-02 8.778e-03 -4.712e-03 / CHEB/ -5.651e-02 -7.970e-04 9.201e-03 -2.097e-04 /

17086.

⇔

PDepNetwork #1048

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+9.8	+9.4	+9.2	+9.1
log₁₀(k(10 bar)/[mole,m,s])	+10.7	+10.3	+10.1	+9.9

Chebyshev(coeffs=[[9.52949,1.75751,-0.116423,-0.0412425],[-0.415301,0.0996831,0.0877028,0.0358651],[-0.161464,-0.0618187,-0.0154574,0.00882115],[-0.0314891,-0.0165446,-0.0209198,-0.00288896],[-0.00437692,0.0166405,-0.0126877,-0.00527901],[-0.00923728,0.0297204,-0.00230077,-0.00640514]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -3.56
S298 (cal/mol*K) = 21.60
G298 (kcal/mol) = -10.00

! PDep reaction: PDepNetwork #1048 ! Flux pairs: S(4530), BR(90); S(4530), S(5016); S(4530)(+M)=BR(90)+S(5016)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.529e+00 1.758e+00 -1.164e-01 -4.124e-02 / CHEB/ -4.153e-01 9.968e-02 8.770e-02 3.587e-02 / CHEB/ -1.615e-01 -6.182e-02 -1.546e-02 8.821e-03 / CHEB/ -3.149e-02 -1.654e-02 -2.092e-02 -2.889e-03 / CHEB/ -4.377e-03 1.664e-02 -1.269e-02 -5.279e-03 / CHEB/ -9.237e-03 2.972e-02 -2.301e-03 -6.405e-03 /

25891.

⇔

PDepNetwork #1525

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.5	+4.8	+5.2	+5.1
log₁₀(k(10 bar)/[mole,m,s])	+2.5	+4.9	+5.4	+5.5

Chebyshev(coeffs=[[8.57619,0.158234,-0.104307,-0.027318],[2.91515,0.518012,-0.0322233,0.0211463],[-0.327828,0.334823,-0.0360573,4.7884e-05],[-0.247043,0.179543,-0.0144421,-0.0074044],[-0.127948,0.070649,0.00302687,-0.00660638],[-0.0557775,0.0134251,0.00990037,-0.0024723]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -56.27
S298 (cal/mol*K) = -30.37
G298 (kcal/mol) = -47.22

! PDep reaction: PDepNetwork #1525 ! Flux pairs: BR(90), S(5015); S(5016), S(5015); BR(90)+S(5016)(+M)=S(5015)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.576e+00 1.582e-01 -1.043e-01 -2.732e-02 / CHEB/ 2.915e+00 5.180e-01 -3.222e-02 2.115e-02 / CHEB/ -3.278e-01 3.348e-01 -3.606e-02 4.788e-05 / CHEB/ -2.470e-01 1.795e-01 -1.444e-02 -7.404e-03 / CHEB/ -1.279e-01 7.065e-02 3.027e-03 -6.606e-03 / CHEB/ -5.578e-02 1.343e-02 9.900e-03 -2.472e-03 /

25222.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.6	+7.5	+7.5

H298 (kcal/mol) = -82.24
S298 (cal/mol*K) = -12.82
G298 (kcal/mol) = -78.42

! Template reaction: Disproportionation-Y ! Flux pairs: S(127), 2-BTP(1); S(4530), S(5016); ! Estimated from node Root_N-4R->F S(127)+S(4530)=2-BTP(1)+S(5016) 1.916180e+15 -0.546 0.000

25269.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.2	+7.7	+7.4	+7.1

Arrhenius(A=(5.67638e+14,'m^3/(mol*s)'), n=-2.29036, Ea=(3.617,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5353761637582248, var=0.9750981963182922, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R',), comment="""Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R""")

H298 (kcal/mol) = -90.96
S298 (cal/mol*K) = -0.16
G298 (kcal/mol) = -90.92

! Template reaction: Disproportionation-Y ! Flux pairs: S(4530), S(5016); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R H(8)+S(4530)=HBR(92)+S(5016) 5.676380e+20 -2.290 0.864

25469.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.6	+7.5	+7.5

H298 (kcal/mol) = -73.76
S298 (cal/mol*K) = -7.86
G298 (kcal/mol) = -71.42

! Template reaction: Disproportionation-Y ! Flux pairs: S(4530), S(5016); CH3(19), CBr(461); ! Estimated from node Root_N-4R->F CH3(19)+S(4530)=CBr(461)+S(5016) 1.916180e+15 -0.546 0.000

25975.

⇔

PDepNetwork #175

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-32.0	-13.2	-6.4	-2.9
log₁₀(k(10 bar)/[mole,m,s])	-32.0	-13.2	-6.4	-2.9

Chebyshev(coeffs=[[-23.0234,-0.00921735,-0.00636086,-0.00348162],[27.5179,0.0118265,0.00814942,0.00444957],[0.592042,-0.00196606,-0.00133822,-0.000715425],[0.188019,-0.00113381,-0.000788554,-0.000437228],[0.0680181,0.000117025,7.7642e-05,3.96276e-05],[0.0253394,0.000221155,0.000153739,8.51782e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 78.80
S298 (cal/mol*K) = 1.18
G298 (kcal/mol) = 78.45

! PDep reaction: PDepNetwork #175 ! Flux pairs: CF3CCH(84), S(1392); CF3(45), F(37); CF3(45)+CF3CCH(84)(+M)=F(37)+S(1392)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.302e+01 -9.217e-03 -6.361e-03 -3.482e-03 / CHEB/ 2.752e+01 1.183e-02 8.149e-03 4.450e-03 / CHEB/ 5.920e-01 -1.966e-03 -1.338e-03 -7.154e-04 / CHEB/ 1.880e-01 -1.134e-03 -7.886e-04 -4.372e-04 / CHEB/ 6.802e-02 1.170e-04 7.764e-05 3.963e-05 / CHEB/ 2.534e-02 2.212e-04 1.537e-04 8.518e-05 /

25988.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.4	+7.7	+8.0

Arrhenius(A=(1.9605e+07,'cm^3/(mol*s)'), n=2.02469, Ea=(-0.273529,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05469, dn = +|- 0.00699527, dEa = +|- 0.038068 kJ/molMatched reaction 3360 F + C3H2BrF3 <=> FH + C3HBrF3 in H_Abstraction/training This reaction matched rate rule [Root_3R->F_Ext-1R-R_N-4R!H->O_N-Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F_N-5BrCClINOPSSi->C_N-Sp-4C-1C_Ext-4C-R] family: H_Abstraction""")

H298 (kcal/mol) = -25.37
S298 (cal/mol*K) = 5.75
G298 (kcal/mol) = -27.08

! Template reaction: H_Abstraction ! Flux pairs: 2-BTP(1), S(130); F(37), HF(38); ! Fitted to 50 data points; dA = *|/ 1.05469, dn = +|- 0.00699527, dEa = +|- 0.038068 kJ/molMatched reaction 3360 F + C3H2BrF3 <=> FH + C3HBrF3 in ! H_Abstraction/training ! This reaction matched rate rule [Root_3R->F_Ext-1R-R_N-4R!H->O_N- ! Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F_N-5BrCClINOPSSi->C_N-Sp-4C-1C_Ext-4C-R] ! family: H_Abstraction F(37)+2-BTP(1)=HF(38)+S(130) 1.960500e+07 2.025 -0.065

6027.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.7	+8.6	+8.6	+8.6

Arrhenius(A=(9.13992e+08,'m^3/(mol*s)'), n=-0.108893, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R_Ext-1C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R_Ext-1C-R""")

H298 (kcal/mol) = -88.34
S298 (cal/mol*K) = -44.74
G298 (kcal/mol) = -75.01

! Template reaction: R_Recombination ! Flux pairs: S(410), S(1724); CH3(19), S(1724); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R_Ext-1C-R CH3(19)+S(410)=S(1724) 9.139920e+14 -0.109 0.000

25872.

⇔

PDepNetwork #1516

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.0	+4.9	+4.4	+3.8
log₁₀(k(10 bar)/[mole,m,s])	+5.1	+5.4	+5.1	+4.7

Chebyshev(coeffs=[[10.5203,0.787984,-0.149865,0.0248186],[-0.411703,0.851679,-0.00211189,-0.0392419],[-0.404748,0.265618,0.0815483,-0.0156142],[-0.217614,0.0569101,0.037529,0.00895351],[-0.120949,0.017321,0.00562595,0.00729918],[-0.0667326,0.00248218,0.002394,0.00204538]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -29.94
S298 (cal/mol*K) = -38.56
G298 (kcal/mol) = -18.45

! PDep reaction: PDepNetwork #1516 ! Flux pairs: O2(4), S(7372); S(5016), S(7372); O2(4)+S(5016)(+M)=S(7372)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.052e+01 7.880e-01 -1.499e-01 2.482e-02 / CHEB/ -4.117e-01 8.517e-01 -2.112e-03 -3.924e-02 / CHEB/ -4.047e-01 2.656e-01 8.155e-02 -1.561e-02 / CHEB/ -2.176e-01 5.691e-02 3.753e-02 8.954e-03 / CHEB/ -1.209e-01 1.732e-02 5.626e-03 7.299e-03 / CHEB/ -6.673e-02 2.482e-03 2.394e-03 2.045e-03 / DUPLICATE

25940.

⇔

PDepNetwork #1515

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.0	+4.9	+4.4	+3.8
log₁₀(k(10 bar)/[mole,m,s])	+5.1	+5.4	+5.1	+4.7

Chebyshev(coeffs=[[10.5832,0.682145,-0.0866462,-0.000833845],[-0.445982,0.91431,-0.0471076,-0.0153506],[-0.444092,0.328427,0.0507127,-0.0092124],[-0.219164,0.0561896,0.0417414,0.00546818],[-0.111434,0.00127448,0.0135319,0.00622921],[-0.0624159,-0.00349842,0.00424119,0.00222361]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -29.94
S298 (cal/mol*K) = -38.56
G298 (kcal/mol) = -18.45

! PDep reaction: PDepNetwork #1515 ! Flux pairs: O2(4), S(7372); S(5016), S(7372); O2(4)+S(5016)(+M)=S(7372)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.058e+01 6.821e-01 -8.665e-02 -8.338e-04 / CHEB/ -4.460e-01 9.143e-01 -4.711e-02 -1.535e-02 / CHEB/ -4.441e-01 3.284e-01 5.071e-02 -9.212e-03 / CHEB/ -2.192e-01 5.619e-02 4.174e-02 5.468e-03 / CHEB/ -1.114e-01 1.274e-03 1.353e-02 6.229e-03 / CHEB/ -6.242e-02 -3.498e-03 4.241e-03 2.224e-03 / DUPLICATE

2341.

⇔

PDepNetwork #108

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-40.2	-13.1	-4.6	-0.6
log₁₀(k(10 bar)/[mole,m,s])	-39.9	-12.5	-3.9	+0.2

Chebyshev(coeffs=[[-37.2672,1.20486,-0.277522,-0.0100933],[39.6528,0.46351,0.103457,-0.0362044],[-0.472034,0.1518,0.0640285,0.00346529],[-0.217581,0.0391196,0.0254364,0.00844286],[-0.0987657,0.00403715,0.00655621,0.00482472],[-0.0441366,-0.00305934,0.000205325,0.00158365]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 126.54
S298 (cal/mol*K) = 37.04
G298 (kcal/mol) = 115.50

! PDep reaction: PDepNetwork #108 ! Flux pairs: CHF3(42), F(37); CHF3(42), CHF2(82); CHF3(42)(+M)=F(37)+CHF2(82)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.727e+01 1.205e+00 -2.775e-01 -1.009e-02 / CHEB/ 3.965e+01 4.635e-01 1.035e-01 -3.620e-02 / CHEB/ -4.720e-01 1.518e-01 6.403e-02 3.465e-03 / CHEB/ -2.176e-01 3.912e-02 2.544e-02 8.443e-03 / CHEB/ -9.877e-02 4.037e-03 6.556e-03 4.825e-03 / CHEB/ -4.414e-02 -3.059e-03 2.053e-04 1.584e-03 /

5545.

⇔

F_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-10.3	-2.0	+1.0	+2.7

Arrhenius(A=(8.67688e-08,'m^3/(mol*s)'), n=4.02421, Ea=(135.119,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.03622182472569564, var=0.05143841760517488, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0',), comment="""Estimated from node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0""")

H298 (kcal/mol) = -17.92
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -17.37

! Template reaction: F_Abstraction ! Flux pairs: CHF2(82), CHF3(42); FCBr(1603), CH2Br(453); ! Estimated from node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0 CHF2(82)+FCBr(1603)=CHF3(42)+CH2Br(453) 8.676880e-02 4.024 32.294

8607.

⇔

F_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-9.6	-1.0	+2.3	+4.1

Arrhenius(A=(2.3778e-06,'cm^3/(mol*s)'), n=5.81354, Ea=(130.881,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 33.1148, dn = +|- 0.459828, dEa = +|- 2.50236 kJ/molMatched reaction 62 CHF3 + H <=> HF + CHF2 in F_Abstraction/training This reaction matched rate rule [Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F] family: F_Abstraction""")

H298 (kcal/mol) = -9.57
S298 (cal/mol*K) = 13.23
G298 (kcal/mol) = -13.51

! Template reaction: F_Abstraction ! Flux pairs: CHF3(42), CHF2(82); H(8), HF(38); ! Fitted to 50 data points; dA = *|/ 33.1148, dn = +|- 0.459828, dEa = +|- 2.50236 kJ/molMatched reaction 62 CHF3 + H <=> HF + CHF2 in ! F_Abstraction/training ! This reaction matched rate rule [Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F] ! family: F_Abstraction H(8)+CHF3(42)=HF(38)+CHF2(82) 2.377800e-06 5.814 31.281

12008.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.3	+8.1	+8.0	+8.0

H298 (kcal/mol) = -100.92
S298 (cal/mol*K) = -7.02
G298 (kcal/mol) = -98.83

! Template reaction: Disproportionation-Y ! Flux pairs: CF3O(48), CF2O(49); CHF2(82), CHF3(42); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CF3O(48)+CHF2(82)=CF2O(49)+CHF3(42) 5.748540e+15 -0.546 0.000

15503.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+7.9	+7.9

Arrhenius(A=(5.74854e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(2.39147,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -57.22
S298 (cal/mol*K) = -14.92
G298 (kcal/mol) = -52.78

! Template reaction: Disproportionation-Y ! Flux pairs: S(140), S(835); CHF2(82), CHF3(42); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+S(140)=CHF3(42)+S(835) 5.748540e+15 -0.546 0.572

17232.

⇔

PDepNetwork #958

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-28.7	-6.5	+0.2	+3.0
log₁₀(k(10 bar)/[mole,m,s])	-28.5	-5.9	+1.0	+3.9

Chebyshev(coeffs=[[-26.35,1.04375,-0.301592,-0.0139149],[31.9448,0.611959,0.0924272,-0.0532523],[-0.468039,0.182156,0.084256,0.00606054],[-0.391361,0.0257745,0.0369914,0.0184292],[-0.239759,-0.0208137,-0.000259648,0.00726995],[-0.107425,-0.0231386,-0.0121835,-0.00155888]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 96.04
S298 (cal/mol*K) = 45.17
G298 (kcal/mol) = 82.58

! PDep reaction: PDepNetwork #958 ! Flux pairs: S(835), CHF2(82); S(835), S(129); S(835)(+M)=CHF2(82)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.635e+01 1.044e+00 -3.016e-01 -1.391e-02 / CHEB/ 3.194e+01 6.120e-01 9.243e-02 -5.325e-02 / CHEB/ -4.680e-01 1.822e-01 8.426e-02 6.061e-03 / CHEB/ -3.914e-01 2.577e-02 3.699e-02 1.843e-02 / CHEB/ -2.398e-01 -2.081e-02 -2.596e-04 7.270e-03 / CHEB/ -1.074e-01 -2.314e-02 -1.218e-02 -1.559e-03 /

17245.

⇔

PDepNetwork #1048

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-7.3	+2.4	+5.3	+6.3
log₁₀(k(10 bar)/[mole,m,s])	-6.4	+3.3	+6.2	+7.2

Chebyshev(coeffs=[[-6.14606,1.83802,-0.0500668,-0.01375],[13.5134,0.0163127,-0.0313352,-0.0111606],[-0.186762,0.0408308,0.0125409,-0.00299621],[-0.238673,0.0416834,0.0262365,0.00666738],[-0.202688,0.016442,0.0125262,0.00527099],[-0.144883,-0.00328024,-0.000286773,0.00184886]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 37.77
S298 (cal/mol*K) = 34.82
G298 (kcal/mol) = 27.39

! PDep reaction: PDepNetwork #1048 ! Flux pairs: S(4530), CHF2(82); S(4530), S(129); S(4530)(+M)=CHF2(82)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.146e+00 1.838e+00 -5.007e-02 -1.375e-02 / CHEB/ 1.351e+01 1.631e-02 -3.134e-02 -1.116e-02 / CHEB/ -1.868e-01 4.083e-02 1.254e-02 -2.996e-03 / CHEB/ -2.387e-01 4.168e-02 2.624e-02 6.667e-03 / CHEB/ -2.027e-01 1.644e-02 1.253e-02 5.271e-03 / CHEB/ -1.449e-01 -3.280e-03 -2.868e-04 1.849e-03 /

17683.

⇔

PDepNetwork #1075

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-28.8	-6.6	+0.1	+3.0
log₁₀(k(10 bar)/[mole,m,s])	-27.8	-5.7	+1.0	+3.9

Chebyshev(coeffs=[[-26.2219,1.91529,-0.0461539,-0.0160729],[31.8911,-0.107485,-0.0564741,-0.0176774],[-0.533724,-0.00424398,-1.34086e-05,0.00228847],[-0.351026,0.0455548,0.0233879,0.0071304],[-0.192398,0.0362378,0.015856,0.00230543],[-0.0856892,0.00948388,0.00290107,-0.000877651]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 97.60
S298 (cal/mol*K) = 43.58
G298 (kcal/mol) = 84.61

! PDep reaction: PDepNetwork #1075 ! Flux pairs: S(5015), CHF2(82); S(5015), S(129); S(5015)(+M)=CHF2(82)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.622e+01 1.915e+00 -4.615e-02 -1.607e-02 / CHEB/ 3.189e+01 -1.075e-01 -5.647e-02 -1.768e-02 / CHEB/ -5.337e-01 -4.244e-03 -1.341e-05 2.288e-03 / CHEB/ -3.510e-01 4.555e-02 2.339e-02 7.130e-03 / CHEB/ -1.924e-01 3.624e-02 1.586e-02 2.305e-03 / CHEB/ -8.569e-02 9.484e-03 2.901e-03 -8.777e-04 /

25918.

⇔

PDepNetwork #1525

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-12.7	-1.5	+2.0	+3.3
log₁₀(k(10 bar)/[mole,m,s])	-12.7	-1.6	+1.9	+3.3

Chebyshev(coeffs=[[-5.0848,-0.0917943,-0.0383372,-0.0124663],[15.4827,-0.0346726,-0.0297357,-0.0106047],[0.0190647,0.0355566,0.0115643,0.000550311],[-0.188637,0.0412049,0.0226673,0.00592717],[-0.193335,0.0162565,0.0110792,0.0040635],[-0.138299,-0.00422044,-0.000598555,0.00125131]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 41.33
S298 (cal/mol*K) = 13.22
G298 (kcal/mol) = 37.39

! PDep reaction: PDepNetwork #1525 ! Flux pairs: S(5016), S(129); BR(90), CHF2(82); BR(90)+S(5016)(+M)=CHF2(82)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.085e+00 -9.179e-02 -3.834e-02 -1.247e-02 / CHEB/ 1.548e+01 -3.467e-02 -2.974e-02 -1.060e-02 / CHEB/ 1.906e-02 3.556e-02 1.156e-02 5.503e-04 / CHEB/ -1.886e-01 4.120e-02 2.267e-02 5.927e-03 / CHEB/ -1.933e-01 1.626e-02 1.108e-02 4.064e-03 / CHEB/ -1.383e-01 -4.220e-03 -5.986e-04 1.251e-03 /

26529.

⇔

PDepNetwork #1509

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-11.2	+1.7	+5.4	+7.0
log₁₀(k(10 bar)/[mole,m,s])	-11.8	+1.6	+5.6	+7.3

Chebyshev(coeffs=[[-10.0482,-0.598426,-0.209167,0.021918],[18.6401,1.30837,0.0192007,-0.0307956],[-0.541849,0.356611,0.0260882,0.00877439],[-0.331922,0.0746247,-0.0163327,0.00187341],[-0.124763,0.0282166,-0.00627033,-0.00755828],[-0.0329458,0.0126241,0.00910017,-0.00420648]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 49.64
S298 (cal/mol*K) = 36.25
G298 (kcal/mol) = 38.84

! PDep reaction: PDepNetwork #1509 ! Flux pairs: S(5016), CHF2(82); S(5016), C2H2(23); S(5016)(+M)=CHF2(82)+C2H2(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.005e+01 -5.984e-01 -2.092e-01 2.192e-02 / CHEB/ 1.864e+01 1.308e+00 1.920e-02 -3.080e-02 / CHEB/ -5.418e-01 3.566e-01 2.609e-02 8.774e-03 / CHEB/ -3.319e-01 7.462e-02 -1.633e-02 1.873e-03 / CHEB/ -1.248e-01 2.822e-02 -6.270e-03 -7.558e-03 / CHEB/ -3.295e-02 1.262e-02 9.100e-03 -4.206e-03 /

26539.

⇔

PDepNetwork #503

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-3.8	-2.2	-1.7	-1.5
log₁₀(k(10 bar)/[mole,m,s])	-3.8	-2.2	-1.7	-1.5

Chebyshev(coeffs=[[2.39116,0.00420452,0.000626653,-0.000346763],[2.32038,0.00816422,0.00122969,-0.000670869],[-0.0433826,0.00746897,0.0011585,-0.000606351],[-0.0198746,0.00642556,0.00104167,-0.000510693],[-0.0114524,0.005169,0.000884028,-0.000398849],[-0.00722995,0.00383026,0.000692634,-0.000285363]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -64.69
S298 (cal/mol*K) = -23.77
G298 (kcal/mol) = -57.61

! PDep reaction: PDepNetwork #503 ! Flux pairs: H(8), CHF2(82); CF2(43), CHF2(82); H(8)+CF2(43)(+M)=CHF2(82)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.391e+00 4.205e-03 6.267e-04 -3.468e-04 / CHEB/ 2.320e+00 8.164e-03 1.230e-03 -6.709e-04 / CHEB/ -4.338e-02 7.469e-03 1.159e-03 -6.064e-04 / CHEB/ -1.987e-02 6.426e-03 1.042e-03 -5.107e-04 / CHEB/ -1.145e-02 5.169e-03 8.840e-04 -3.988e-04 / CHEB/ -7.230e-03 3.830e-03 6.926e-04 -2.854e-04 /

27230.

⇔

PDepNetwork #65

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.3	+4.1	+4.9	+5.3
log₁₀(k(10 bar)/[mole,m,s])	+1.8	+3.8	+4.7	+5.2

Chebyshev(coeffs=[[8.39398,-0.706019,-0.246275,-0.0206905],[2.81112,0.544947,0.110871,-0.0394434],[0.231413,0.0480627,0.0650191,0.0221507],[0.0968971,0.0585434,0.024746,0.00860413],[0.0292173,0.0283796,0.0141031,0.00393785],[-0.00988382,-0.0133447,-0.000540399,0.00400586]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -20.69
S298 (cal/mol*K) = -6.38
G298 (kcal/mol) = -18.78

! PDep reaction: PDepNetwork #65 ! Flux pairs: 2-BTP(1), S(161); HO2(13), OH(2); HO2(13)+2-BTP(1)(+M)=OH(2)+S(161)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.394e+00 -7.060e-01 -2.463e-01 -2.069e-02 / CHEB/ 2.811e+00 5.449e-01 1.109e-01 -3.944e-02 / CHEB/ 2.314e-01 4.806e-02 6.502e-02 2.215e-02 / CHEB/ 9.690e-02 5.854e-02 2.475e-02 8.604e-03 / CHEB/ 2.922e-02 2.838e-02 1.410e-02 3.938e-03 / CHEB/ -9.884e-03 -1.334e-02 -5.404e-04 4.006e-03 /

27231.

⇔

PDepNetwork #65

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-10.4	-1.3	+1.9	+3.6
log₁₀(k(10 bar)/[mole,m,s])	-10.5	-1.4	+1.9	+3.6

Chebyshev(coeffs=[[-3.04442,-0.206447,-0.126003,-0.0545229],[13.2289,0.0878923,0.0501275,0.0182727],[0.298832,0.0228765,0.0154137,0.00800021],[0.0934081,0.0529782,0.0296796,0.0103334],[0.0221912,0.0245787,0.0144784,0.00575795],[-0.00605513,-0.0058176,-0.00245354,-3.46881e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 36.98
S298 (cal/mol*K) = 3.92
G298 (kcal/mol) = 35.81

! PDep reaction: PDepNetwork #65 ! Flux pairs: 2-BTP(1), S(200); HO2(13), OH(2); HO2(13)+2-BTP(1)(+M)=OH(2)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.044e+00 -2.064e-01 -1.260e-01 -5.452e-02 / CHEB/ 1.323e+01 8.789e-02 5.013e-02 1.827e-02 / CHEB/ 2.988e-01 2.288e-02 1.541e-02 8.000e-03 / CHEB/ 9.341e-02 5.298e-02 2.968e-02 1.033e-02 / CHEB/ 2.219e-02 2.458e-02 1.448e-02 5.758e-03 / CHEB/ -6.055e-03 -5.818e-03 -2.454e-03 -3.469e-06 /

27232.

⇔

PDepNetwork #65

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-16.6	-3.9	+0.4	+2.5
log₁₀(k(10 bar)/[mole,m,s])	-16.7	-4.0	+0.3	+2.5

Chebyshev(coeffs=[[-8.91696,-0.129163,-0.083397,-0.0404907],[18.5621,0.0346094,0.0218864,0.0101743],[0.0935706,0.0143343,0.00936625,0.00465082],[0.0096856,0.0419336,0.0254176,0.0107831],[-0.00829468,0.0214165,0.0131702,0.00577746],[-0.015844,-0.00277684,-0.00135313,-0.0002426]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #65 ! Flux pairs: 2-BTP(1), S(164); HO2(13), HO2(13); HO2(13)+2-BTP(1)(+M)=HO2(13)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.917e+00 -1.292e-01 -8.340e-02 -4.049e-02 / CHEB/ 1.856e+01 3.461e-02 2.189e-02 1.017e-02 / CHEB/ 9.357e-02 1.433e-02 9.366e-03 4.651e-03 / CHEB/ 9.686e-03 4.193e-02 2.542e-02 1.078e-02 / CHEB/ -8.295e-03 2.142e-02 1.317e-02 5.777e-03 / CHEB/ -1.584e-02 -2.777e-03 -1.353e-03 -2.426e-04 /

32072.

⇔

PDepNetwork #275

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-6.0	-0.6	+1.5	+2.7
log₁₀(k(10 bar)/[mole,m,s])	-6.0	-0.6	+1.5	+2.7

Chebyshev(coeffs=[[1.11924,-0.0136155,-0.00938586,-0.00512806],[7.72046,0.0134877,0.00926913,0.00503791],[0.446768,0.000196417,0.000160648,0.000110979],[0.122268,-0.000678625,-0.000467219,-0.000254708],[0.0342477,-0.000419644,-0.000291636,-0.000161503],[0.00897092,-0.000121751,-8.54977e-05,-4.81571e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -15.53
S298 (cal/mol*K) = -2.08
G298 (kcal/mol) = -14.91

! PDep reaction: PDepNetwork #275 ! Flux pairs: CF2(43), CHF2(82); HO2(13), O2(4); HO2(13)+CF2(43)(+M)=O2(4)+CHF2(82)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.119e+00 -1.362e-02 -9.386e-03 -5.128e-03 / CHEB/ 7.720e+00 1.349e-02 9.269e-03 5.038e-03 / CHEB/ 4.468e-01 1.964e-04 1.606e-04 1.110e-04 / CHEB/ 1.223e-01 -6.786e-04 -4.672e-04 -2.547e-04 / CHEB/ 3.425e-02 -4.196e-04 -2.916e-04 -1.615e-04 / CHEB/ 8.971e-03 -1.218e-04 -8.550e-05 -4.816e-05 /

27702.

⇔

PDepNetwork #1641

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-24.1	-8.6	-3.3	-0.6
log₁₀(k(10 bar)/[mole,m,s])	-24.1	-8.6	-3.3	-0.6

Chebyshev(coeffs=[[-15.8482,-0.0036406,-0.00252825,-0.00139844],[22.5879,0.00326746,0.00226719,0.00125229],[0.212217,0.000250052,0.00017497,9.79898e-05],[0.0283866,-0.000148175,-0.000102691,-5.66084e-05],[-0.00286202,-0.00013152,-9.14372e-05,-5.067e-05],[-0.00514272,-5.2333e-05,-3.64594e-05,-2.02733e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 68.02
S298 (cal/mol*K) = -8.08
G298 (kcal/mol) = 70.42

! PDep reaction: PDepNetwork #1641 ! Flux pairs: CHF2(82), CF2O2(502); O2(4), H(8); O2(4)+CHF2(82)(+M)=H(8)+CF2O2(502)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.585e+01 -3.641e-03 -2.528e-03 -1.398e-03 / CHEB/ 2.259e+01 3.267e-03 2.267e-03 1.252e-03 / CHEB/ 2.122e-01 2.501e-04 1.750e-04 9.799e-05 / CHEB/ 2.839e-02 -1.482e-04 -1.027e-04 -5.661e-05 / CHEB/ -2.862e-03 -1.315e-04 -9.144e-05 -5.067e-05 / CHEB/ -5.143e-03 -5.233e-05 -3.646e-05 -2.027e-05 /

27703.

⇔

PDepNetwork #1641

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.5	+4.0	+4.4	+4.6
log₁₀(k(10 bar)/[mole,m,s])	+3.0	+3.9	+4.3	+4.6

Chebyshev(coeffs=[[9.49093,-0.677304,-0.163543,-0.00708773],[0.990272,0.728878,0.125804,-0.0167283],[0.205086,0.0208128,0.0563882,0.0189436],[0.0493318,-0.0587091,-0.00770738,0.00716494],[0.0201358,-0.0247538,-0.0129778,-0.00202159],[0.00996642,-0.00287404,-0.00511341,-0.00260901]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -77.52
S298 (cal/mol*K) = -4.40
G298 (kcal/mol) = -76.21

! PDep reaction: PDepNetwork #1641 ! Flux pairs: CHF2(82), CF2O(49); O2(4), OH(2); O2(4)+CHF2(82)(+M)=OH(2)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.491e+00 -6.773e-01 -1.635e-01 -7.088e-03 / CHEB/ 9.903e-01 7.289e-01 1.258e-01 -1.673e-02 / CHEB/ 2.051e-01 2.081e-02 5.639e-02 1.894e-02 / CHEB/ 4.933e-02 -5.871e-02 -7.707e-03 7.165e-03 / CHEB/ 2.014e-02 -2.475e-02 -1.298e-02 -2.022e-03 / CHEB/ 9.966e-03 -2.874e-03 -5.113e-03 -2.609e-03 /

19287.

⇔

PDepNetwork #330

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.5	+5.6	+6.1	+6.4
log₁₀(k(10 bar)/[mole,m,s])	+4.5	+5.6	+6.1	+6.4

Chebyshev(coeffs=[[10.8375,-0.00953069,-0.00659289,-0.00362315],[1.41257,-0.00656667,-0.00451953,-0.00246262],[0.243681,-0.00207963,-0.00142779,-0.000774731],[0.0526417,0.00175687,0.00121383,0.000665694],[0.00310802,0.00244535,0.00168292,0.000916903],[-0.00815673,0.00143234,0.000982247,0.000531925]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -50.21
S298 (cal/mol*K) = -15.78
G298 (kcal/mol) = -45.50

! PDep reaction: PDepNetwork #330 ! Flux pairs: CF2(43), CH2CF2(57); CH2Br(453), BR(90); CF2(43)+CH2Br(453)(+M)=BR(90)+CH2CF2(57)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.084e+01 -9.531e-03 -6.593e-03 -3.623e-03 / CHEB/ 1.413e+00 -6.567e-03 -4.520e-03 -2.463e-03 / CHEB/ 2.437e-01 -2.080e-03 -1.428e-03 -7.747e-04 / CHEB/ 5.264e-02 1.757e-03 1.214e-03 6.657e-04 / CHEB/ 3.108e-03 2.445e-03 1.683e-03 9.169e-04 / CHEB/ -8.157e-03 1.432e-03 9.822e-04 5.319e-04 /

27892.

⇔

PDepNetwork #1707

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-20.3	-6.1	-1.3	+1.2
log₁₀(k(10 bar)/[mole,m,s])	-20.3	-6.1	-1.3	+1.2

Chebyshev(coeffs=[[-12.2168,-0.0198474,-0.0136551,-0.00743609],[20.6478,0.0147211,0.0100633,0.00542031],[0.192139,0.000526454,0.000395646,0.000246197],[0.0362326,0.000179513,0.000125333,6.99599e-05],[0.00552334,7.06281e-05,4.9399e-05,2.76449e-05],[-0.00197571,4.63987e-05,3.2272e-05,1.78965e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #1707 ! Flux pairs: 2-BTP(1), S(164); CH2CF2(57), CH2CF2(57); CH2CF2(57)+2-BTP(1)(+M)=CH2CF2(57)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.222e+01 -1.985e-02 -1.366e-02 -7.436e-03 / CHEB/ 2.065e+01 1.472e-02 1.006e-02 5.420e-03 / CHEB/ 1.921e-01 5.265e-04 3.956e-04 2.462e-04 / CHEB/ 3.623e-02 1.795e-04 1.253e-04 6.996e-05 / CHEB/ 5.523e-03 7.063e-05 4.940e-05 2.764e-05 / CHEB/ -1.976e-03 4.640e-05 3.227e-05 1.790e-05 / DUPLICATE

27936.

⇔

PDepNetwork #1706

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-20.3	-6.2	-1.3	+1.2
log₁₀(k(10 bar)/[mole,m,s])	-20.3	-6.2	-1.3	+1.2

Chebyshev(coeffs=[[-12.2838,-0.0181731,-0.0125174,-0.00682961],[20.6898,0.0127547,0.00873158,0.00471461],[0.208831,0.000538025,0.000394565,0.000237306],[0.048401,4.73854e-05,3.47791e-05,2.09607e-05],[0.0118083,4.89785e-05,3.40438e-05,1.88598e-05],[0.000835862,5.21927e-05,3.61565e-05,1.99176e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #1706 ! Flux pairs: 2-BTP(1), S(164); CH2CF2(57), CH2CF2(57); CH2CF2(57)+2-BTP(1)(+M)=CH2CF2(57)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.228e+01 -1.817e-02 -1.252e-02 -6.830e-03 / CHEB/ 2.069e+01 1.275e-02 8.732e-03 4.715e-03 / CHEB/ 2.088e-01 5.380e-04 3.946e-04 2.373e-04 / CHEB/ 4.840e-02 4.739e-05 3.478e-05 2.096e-05 / CHEB/ 1.181e-02 4.898e-05 3.404e-05 1.886e-05 / CHEB/ 8.359e-04 5.219e-05 3.616e-05 1.992e-05 / DUPLICATE

27978.

⇔

PDepNetwork #1705

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-21.5	-6.8	-1.8	+0.8
log₁₀(k(10 bar)/[mole,m,s])	-21.5	-6.8	-1.8	+0.8

Chebyshev(coeffs=[[-13.3072,-0.0227361,-0.0156265,-0.00849488],[21.3568,0.0148671,0.0101356,0.00543385],[0.283953,0.000544817,0.000409456,0.000254764],[0.0647344,0.000409832,0.000282968,0.000155042],[0.0142045,0.000222744,0.000154488,8.52683e-05],[0.00073649,0.000122452,8.49679e-05,4.69339e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #1705 ! Flux pairs: 2-BTP(1), S(164); CH2CF2(57), CH2CF2(57); CH2CF2(57)+2-BTP(1)(+M)=CH2CF2(57)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.331e+01 -2.274e-02 -1.563e-02 -8.495e-03 / CHEB/ 2.136e+01 1.487e-02 1.014e-02 5.434e-03 / CHEB/ 2.840e-01 5.448e-04 4.095e-04 2.548e-04 / CHEB/ 6.473e-02 4.098e-04 2.830e-04 1.550e-04 / CHEB/ 1.420e-02 2.227e-04 1.545e-04 8.527e-05 / CHEB/ 7.365e-04 1.225e-04 8.497e-05 4.693e-05 / DUPLICATE

28018.

⇔

PDepNetwork #1704

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-20.7	-6.4	-1.3	+1.3
log₁₀(k(10 bar)/[mole,m,s])	-20.7	-6.4	-1.3	+1.3

Chebyshev(coeffs=[[-12.4204,-0.0242194,-0.0166329,-0.00902997],[20.7839,0.0156273,0.0106383,0.00568898],[0.42357,0.000489285,0.000374864,0.000239226],[0.112791,0.000366874,0.000253055,0.000138429],[0.0333866,0.000195963,0.000135862,7.49397e-05],[0.00907884,0.000108227,7.50498e-05,4.14119e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #1704 ! Flux pairs: 2-BTP(1), S(164); CH2CF2(57), CH2CF2(57); CH2CF2(57)+2-BTP(1)(+M)=CH2CF2(57)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.242e+01 -2.422e-02 -1.663e-02 -9.030e-03 / CHEB/ 2.078e+01 1.563e-02 1.064e-02 5.689e-03 / CHEB/ 4.236e-01 4.893e-04 3.749e-04 2.392e-04 / CHEB/ 1.128e-01 3.669e-04 2.531e-04 1.384e-04 / CHEB/ 3.339e-02 1.960e-04 1.359e-04 7.494e-05 / CHEB/ 9.079e-03 1.082e-04 7.505e-05 4.141e-05 / DUPLICATE

28173.

⇔

PDepNetwork #1715

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-0.5	+3.0	+4.2	+4.7
log₁₀(k(10 bar)/[mole,m,s])	-0.5	+3.0	+4.2	+4.7

Chebyshev(coeffs=[[5.91067,-0.00747139,-0.00516669,-0.00283785],[5.18722,0.00396531,0.00272134,0.00147565],[-0.0413637,-0.000949392,-0.000649064,-0.000349658],[-0.0134066,-0.000212522,-0.000147681,-8.17677e-05],[-0.0121476,7.92593e-06,5.13132e-06,2.49823e-06],[-0.0100536,6.26192e-05,4.35113e-05,2.40895e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #1715 ! Flux pairs: CH2CF2(57), CH2CF2(57); O2(157), O2(4); O2(157)+CH2CF2(57)(+M)=O2(4)+CH2CF2(57)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.911e+00 -7.471e-03 -5.167e-03 -2.838e-03 / CHEB/ 5.187e+00 3.965e-03 2.721e-03 1.476e-03 / CHEB/ -4.136e-02 -9.494e-04 -6.491e-04 -3.497e-04 / CHEB/ -1.341e-02 -2.125e-04 -1.477e-04 -8.177e-05 / CHEB/ -1.215e-02 7.926e-06 5.131e-06 2.498e-06 / CHEB/ -1.005e-02 6.262e-05 4.351e-05 2.409e-05 / DUPLICATE

28193.

⇔

PDepNetwork #1714

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.6	+6.0	+6.2	+6.4
log₁₀(k(10 bar)/[mole,m,s])	+5.6	+6.0	+6.2	+6.4

Chebyshev(coeffs=[[11.7974,-0.00779974,-0.00540959,-0.00298578],[0.496546,0.000994503,0.000687327,0.000377147],[0.12847,0.000678567,0.000469449,0.000258029],[0.0210383,0.000377915,0.000261491,0.000143763],[0.00425506,0.000152822,0.000105791,5.82068e-05],[0.0010903,5.7541e-05,3.98972e-05,2.20109e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #1714 ! Flux pairs: CH2CF2(57), CH2CF2(57); O2(157), O2(4); O2(157)+CH2CF2(57)(+M)=O2(4)+CH2CF2(57)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.180e+01 -7.800e-03 -5.410e-03 -2.986e-03 / CHEB/ 4.965e-01 9.945e-04 6.873e-04 3.771e-04 / CHEB/ 1.285e-01 6.786e-04 4.694e-04 2.580e-04 / CHEB/ 2.104e-02 3.779e-04 2.615e-04 1.438e-04 / CHEB/ 4.255e-03 1.528e-04 1.058e-04 5.821e-05 / CHEB/ 1.090e-03 5.754e-05 3.990e-05 2.201e-05 / DUPLICATE

28550.

⇔

PDepNetwork #1758

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-20.8	-7.4	-2.9	-0.7
log₁₀(k(10 bar)/[mole,m,s])	-20.8	-7.4	-2.9	-0.7

Chebyshev(coeffs=[[-12.9872,-0.000363788,-0.000253167,-0.000140521],[19.5638,-0.000242585,-0.00016879,-9.36604e-05],[0.0622364,-0.000118086,-8.21593e-05,-4.55855e-05],[-0.00712215,-3.80138e-05,-2.64427e-05,-1.46662e-05],[-0.0082845,-1.59924e-05,-1.11226e-05,-6.16732e-06],[-0.00206989,-7.80192e-06,-5.42579e-06,-3.0082e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #1758 ! Flux pairs: S(1307), S(1307); O2(157), O2(4); O2(157)+S(1307)(+M)=O2(4)+S(1307)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.299e+01 -3.638e-04 -2.532e-04 -1.405e-04 / CHEB/ 1.956e+01 -2.426e-04 -1.688e-04 -9.366e-05 / CHEB/ 6.224e-02 -1.181e-04 -8.216e-05 -4.559e-05 / CHEB/ -7.122e-03 -3.801e-05 -2.644e-05 -1.467e-05 / CHEB/ -8.285e-03 -1.599e-05 -1.112e-05 -6.167e-06 / CHEB/ -2.070e-03 -7.802e-06 -5.426e-06 -3.008e-06 / DUPLICATE

28575.

⇔

PDepNetwork #1757

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-7.3	-1.4	+0.8	+2.0
log₁₀(k(10 bar)/[mole,m,s])	-7.3	-1.4	+0.8	+2.0

Chebyshev(coeffs=[[-0.226021,-0.0279277,-0.019138,-0.0103516],[8.50641,0.0181672,0.0123222,0.0065476],[0.346816,0.000356536,0.000298007,0.000210591],[0.108033,0.000304547,0.000209415,0.000113987],[0.0364562,0.000163703,0.000113395,6.2454e-05],[0.0123394,8.30605e-05,5.76513e-05,3.18599e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #1757 ! Flux pairs: S(1307), S(1307); O2(157), O2(4); O2(157)+S(1307)(+M)=O2(4)+S(1307)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.260e-01 -2.793e-02 -1.914e-02 -1.035e-02 / CHEB/ 8.506e+00 1.817e-02 1.232e-02 6.548e-03 / CHEB/ 3.468e-01 3.565e-04 2.980e-04 2.106e-04 / CHEB/ 1.080e-01 3.045e-04 2.094e-04 1.140e-04 / CHEB/ 3.646e-02 1.637e-04 1.134e-04 6.245e-05 / CHEB/ 1.234e-02 8.306e-05 5.765e-05 3.186e-05 / DUPLICATE

30505.

⇔

F_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.5	-2.7	+0.9	+2.8

Arrhenius(A=(5.7299e-06,'m^3/(mol*s)'), n=3.76087, Ea=(166.61,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C',), comment="""Estimated from node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C""")

H298 (kcal/mol) = -7.78
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = -7.00

! Template reaction: F_Abstraction ! Flux pairs: S(125), S(129); CHF2(82), CHF3(42); ! Estimated from node ! Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C CHF2(82)+S(125)=CHF3(42)+S(129) 5.729900e+00 3.761 39.821

30559.

⇔

PDepNetwork #1639

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-18.1	-5.2	-0.5	+2.0
log₁₀(k(10 bar)/[mole,m,s])	-18.3	-5.2	-0.5	+2.0

Chebyshev(coeffs=[[-10.2219,-0.287935,-0.142667,-0.0364395],[19.1635,0.369414,0.171426,0.0330543],[0.385106,-0.0577022,-0.0103539,0.0133465],[0.119341,-0.0374461,-0.02427,-0.00996948],[0.0552115,0.00388056,-0.00103523,-0.00367444],[0.0254734,0.00926223,0.00568204,0.00224609]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 22.60
S298 (cal/mol*K) = 9.72
G298 (kcal/mol) = 19.70

! PDep reaction: PDepNetwork #1639 ! Flux pairs: 2-BTP(1), S(140); CHF2(82), CF2(43); CHF2(82)+2-BTP(1)(+M)=CF2(43)+S(140)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.022e+01 -2.879e-01 -1.427e-01 -3.644e-02 / CHEB/ 1.916e+01 3.694e-01 1.714e-01 3.305e-02 / CHEB/ 3.851e-01 -5.770e-02 -1.035e-02 1.335e-02 / CHEB/ 1.193e-01 -3.745e-02 -2.427e-02 -9.969e-03 / CHEB/ 5.521e-02 3.881e-03 -1.035e-03 -3.674e-03 / CHEB/ 2.547e-02 9.262e-03 5.682e-03 2.246e-03 /

30560.

⇔

PDepNetwork #1639

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-19.7	-5.9	-1.0	+1.6
log₁₀(k(10 bar)/[mole,m,s])	-19.8	-5.9	-1.0	+1.6

Chebyshev(coeffs=[[-11.6329,-0.248205,-0.129052,-0.0377833],[20.2569,0.322275,0.158663,0.0380221],[0.439468,-0.0561167,-0.0148812,0.00866586],[0.119824,-0.0306825,-0.0209576,-0.00993674],[0.0497986,0.00475611,0.00041907,-0.00229266],[0.021074,0.00780897,0.00508229,0.00236156]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51

! PDep reaction: PDepNetwork #1639 ! Flux pairs: 2-BTP(1), S(164); CHF2(82), CHF2(82); CHF2(82)+2-BTP(1)(+M)=CHF2(82)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.163e+01 -2.482e-01 -1.291e-01 -3.778e-02 / CHEB/ 2.026e+01 3.223e-01 1.587e-01 3.802e-02 / CHEB/ 4.395e-01 -5.612e-02 -1.488e-02 8.666e-03 / CHEB/ 1.198e-01 -3.068e-02 -2.096e-02 -9.937e-03 / CHEB/ 4.980e-02 4.756e-03 4.191e-04 -2.293e-03 / CHEB/ 2.107e-02 7.809e-03 5.082e-03 2.362e-03 /

30603.

⇔

PDepNetwork #1837

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-16.6	-4.1	-0.0	+1.9
log₁₀(k(10 bar)/[mole,m,s])	-17.2	-4.4	-0.2	+1.8

Chebyshev(coeffs=[[-9.38176,-0.718355,-0.253606,-0.0165557],[18.5931,0.552161,0.12276,-0.0390809],[-0.124539,0.0712329,0.0720415,0.023649],[-0.0382235,0.0590645,0.0266459,0.00981314],[-0.0130356,0.0326674,0.0139983,0.00325793],[-0.0234317,-0.0122958,0.000391531,0.00408049]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = 10.30
G298 (kcal/mol) = 54.60

! PDep reaction: PDepNetwork #1837 ! Flux pairs: S(161), S(200); S(1606), S(1606); S(1606)+S(161)(+M)=S(1606)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.382e+00 -7.184e-01 -2.536e-01 -1.656e-02 / CHEB/ 1.859e+01 5.522e-01 1.228e-01 -3.908e-02 / CHEB/ -1.245e-01 7.123e-02 7.204e-02 2.365e-02 / CHEB/ -3.822e-02 5.906e-02 2.665e-02 9.813e-03 / CHEB/ -1.304e-02 3.267e-02 1.400e-02 3.258e-03 / CHEB/ -2.343e-02 -1.230e-02 3.915e-04 4.080e-03 /

30652.

⇔

PDepNetwork #1792

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-36.4	-16.7	-9.7	-6.0
log₁₀(k(10 bar)/[mole,m,s])	-36.4	-16.7	-9.7	-6.0

Chebyshev(coeffs=[[-27.3184,-0.000166869,-0.000116142,-6.44778e-05],[28.8284,-2.56212e-05,-1.78266e-05,-9.8913e-06],[0.527084,-2.54113e-05,-1.76815e-05,-9.81164e-06],[0.174475,-4.37325e-05,-3.04333e-05,-1.68912e-05],[0.0640261,-3.73165e-05,-2.59685e-05,-1.44132e-05],[0.0241731,-2.15025e-05,-1.4963e-05,-8.30433e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 37.19
S298 (cal/mol*K) = 1.56
G298 (kcal/mol) = 36.73

! PDep reaction: PDepNetwork #1792 ! Flux pairs: CH2CF2(57), CH3O2(448); HO2(13), CF2(43); HO2(13)+CH2CF2(57)(+M)=CF2(43)+CH3O2(448)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.732e+01 -1.669e-04 -1.161e-04 -6.448e-05 / CHEB/ 2.883e+01 -2.562e-05 -1.783e-05 -9.891e-06 / CHEB/ 5.271e-01 -2.541e-05 -1.768e-05 -9.812e-06 / CHEB/ 1.745e-01 -4.373e-05 -3.043e-05 -1.689e-05 / CHEB/ 6.403e-02 -3.732e-05 -2.597e-05 -1.441e-05 / CHEB/ 2.417e-02 -2.150e-05 -1.496e-05 -8.304e-06 / DUPLICATE

30653.

⇔

PDepNetwork #1792

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-27.6	-10.9	-5.2	-2.3
log₁₀(k(10 bar)/[mole,m,s])	-27.6	-10.9	-5.2	-2.3

Chebyshev(coeffs=[[-19.1706,-0.000376311,-0.000261879,-0.000145353],[24.3306,-3.94202e-05,-2.74003e-05,-1.51785e-05],[0.265596,-4.09133e-05,-2.84459e-05,-1.57648e-05],[0.0624767,-8.91168e-05,-6.19923e-05,-3.43854e-05],[0.0192951,-7.78433e-05,-5.4151e-05,-3.00369e-05],[0.00645932,-4.36447e-05,-3.03579e-05,-1.68363e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 72.73
S298 (cal/mol*K) = 3.07
G298 (kcal/mol) = 71.81

! PDep reaction: PDepNetwork #1792 ! Flux pairs: CH2CF2(57), CF2O2(502); HO2(13), CH3(19); HO2(13)+CH2CF2(57)(+M)=CF2O2(502)+CH3(19)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.917e+01 -3.763e-04 -2.619e-04 -1.454e-04 / CHEB/ 2.433e+01 -3.942e-05 -2.740e-05 -1.518e-05 / CHEB/ 2.656e-01 -4.091e-05 -2.845e-05 -1.576e-05 / CHEB/ 6.248e-02 -8.912e-05 -6.199e-05 -3.439e-05 / CHEB/ 1.930e-02 -7.784e-05 -5.415e-05 -3.004e-05 / CHEB/ 6.459e-03 -4.364e-05 -3.036e-05 -1.684e-05 /

1607.

⇔

PDepNetwork #62

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-6.3	-3.8	-2.6	-1.8
log₁₀(k(10 bar)/[mole,m,s])	-5.4	-2.8	-1.6	-0.8

Chebyshev(coeffs=[[-0.0188876,1.92485,-0.0448276,-0.0185996],[4.3315,0.079965,0.0477637,0.0197854],[0.116507,0.00431327,0.00204538,0.000455158],[0.223956,-0.0101833,-0.00562022,-0.00190861],[0.106994,-0.00126525,-0.000739424,-0.00030653],[0.00425456,0.00178009,0.000939453,0.000285589]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -20.06
S298 (cal/mol*K) = -39.78
G298 (kcal/mol) = -8.20

! PDep reaction: PDepNetwork #62 ! Flux pairs: HO2(13), S(564); 2-BTP(1), S(564); HO2(13)+2-BTP(1)(+M)=S(564)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.889e-02 1.925e+00 -4.483e-02 -1.860e-02 / CHEB/ 4.332e+00 7.997e-02 4.776e-02 1.979e-02 / CHEB/ 1.165e-01 4.313e-03 2.045e-03 4.552e-04 / CHEB/ 2.240e-01 -1.018e-02 -5.620e-03 -1.909e-03 / CHEB/ 1.070e-01 -1.265e-03 -7.394e-04 -3.065e-04 / CHEB/ 4.255e-03 1.780e-03 9.395e-04 2.856e-04 /

2739.

⇔

PDepNetwork #126

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.6	+3.6	+2.7	+2.2
log₁₀(k(10 bar)/[mole,m,s])	+6.1	+4.5	+3.6	+3.2

Chebyshev(coeffs=[[10.5783,1.22339,-0.104315,-0.000566365],[-2.04298,0.869687,0.0865253,-0.00951973],[-0.649361,0.00699289,0.0378958,0.0106143],[-0.0228375,-0.0816571,-0.0122829,0.00138589],[0.0526896,-0.0234264,-0.00762149,-0.00167774],[0.000336199,0.00117803,-0.000604567,-0.000251941]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -27.13
S298 (cal/mol*K) = -47.42
G298 (kcal/mol) = -13.00

! PDep reaction: PDepNetwork #126 ! Flux pairs: O2(4), S(564); S(140), S(564); O2(4)+S(140)(+M)=S(564)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.058e+01 1.223e+00 -1.043e-01 -5.664e-04 / CHEB/ -2.043e+00 8.697e-01 8.653e-02 -9.520e-03 / CHEB/ -6.494e-01 6.993e-03 3.790e-02 1.061e-02 / CHEB/ -2.284e-02 -8.166e-02 -1.228e-02 1.386e-03 / CHEB/ 5.269e-02 -2.343e-02 -7.621e-03 -1.678e-03 / CHEB/ 3.362e-04 1.178e-03 -6.046e-04 -2.519e-04 /

30705.

⇔

PDepNetwork #1848

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-13.5	-2.5	+1.3	+3.1
log₁₀(k(10 bar)/[mole,m,s])	-12.5	-1.5	+2.3	+4.1

Chebyshev(coeffs=[[-12.0655,1.99661,-0.00235164,-0.00129816],[16.2699,0.00459503,0.00318486,0.00175597],[-0.00485077,-0.00160006,-0.00110643,-0.000607651],[0.0920271,2.70221e-05,1.6532e-05,7.10019e-06],[0.00308041,0.000128691,8.97662e-05,5.00138e-05],[-0.0525781,5.31789e-05,3.70847e-05,2.06541e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 17.99
S298 (cal/mol*K) = 35.01
G298 (kcal/mol) = 7.56

! PDep reaction: PDepNetwork #1848 ! Flux pairs: S(564), HBR(92); S(564), S(162); S(564)(+M)=HBR(92)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.207e+01 1.997e+00 -2.352e-03 -1.298e-03 / CHEB/ 1.627e+01 4.595e-03 3.185e-03 1.756e-03 / CHEB/ -4.851e-03 -1.600e-03 -1.106e-03 -6.077e-04 / CHEB/ 9.203e-02 2.702e-05 1.653e-05 7.100e-06 / CHEB/ 3.080e-03 1.287e-04 8.977e-05 5.001e-05 / CHEB/ -5.258e-02 5.318e-05 3.708e-05 2.065e-05 /

30753.

⇔

PDepNetwork #1791

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-30.1	-12.7	-6.3	-2.8
log₁₀(k(10 bar)/[mole,m,s])	-30.1	-12.7	-6.3	-2.8

Chebyshev(coeffs=[[-21.1057,-0.000861985,-0.000598293,-0.000330641],[25.31,-0.00138039,-0.000957541,-0.000528657],[0.827759,-0.00101848,-0.000705926,-0.00038922],[0.247578,-0.000764821,-0.000529774,-0.000291788],[0.0742284,-0.000556487,-0.000385242,-0.000211977],[0.0178645,-0.000368123,-0.000254649,-0.000139941]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 37.19
S298 (cal/mol*K) = 1.56
G298 (kcal/mol) = 36.73

! PDep reaction: PDepNetwork #1791 ! Flux pairs: CH2CF2(57), CH3O2(448); HO2(13), CF2(43); HO2(13)+CH2CF2(57)(+M)=CF2(43)+CH3O2(448)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.111e+01 -8.620e-04 -5.983e-04 -3.306e-04 / CHEB/ 2.531e+01 -1.380e-03 -9.575e-04 -5.287e-04 / CHEB/ 8.278e-01 -1.018e-03 -7.059e-04 -3.892e-04 / CHEB/ 2.476e-01 -7.648e-04 -5.298e-04 -2.918e-04 / CHEB/ 7.423e-02 -5.565e-04 -3.852e-04 -2.120e-04 / CHEB/ 1.786e-02 -3.681e-04 -2.546e-04 -1.399e-04 / DUPLICATE

30786.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+7.3	+7.5	+7.6

Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3119 CH2O + F <=> CHO + FH in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_N-Sp-4R!H-3C_N-4R!H->C] family: H_Abstraction""")

H298 (kcal/mol) = -47.81
S298 (cal/mol*K) = 4.92
G298 (kcal/mol) = -49.27

! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); CH2O(20), HCO(17); ! Matched reaction 3119 CH2O + F <=> CHO + FH in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_N-Sp-4R!H-3C_N-4R!H->C] ! family: H_Abstraction F(37)+CH2O(20)=HF(38)+HCO(17) 6.000000e+13 0.000 2.000

19399.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.3	+6.2	+6.0

Arrhenius(A=(2.03887e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(11.8877,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -49.93
S298 (cal/mol*K) = -15.00
G298 (kcal/mol) = -45.46

! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); C3H3(5625), C#CC(4416); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 C3H3(5625)+S(140)=2-BTP(1)+C#CC(4416) 2.038869e+18 -1.804 2.841

19409.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+6.4	+7.0	+7.3

Arrhenius(A=(12560,'cm^3/(mol*s)'), n=2.794, Ea=(0.153,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 250 C3H4-2 + HO <=> H2O + C3H3-2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_3BrHINO->O_N-4BrCFNO->N_N-5R!H->O_1CNO->C] family: H_Abstraction""")

H298 (kcal/mol) = -26.75
S298 (cal/mol*K) = 2.76
G298 (kcal/mol) = -27.57

! Template reaction: H_Abstraction ! Flux pairs: C#CC(4416), C3H3(5625); OH(2), H2O(5); ! Matched reaction 250 C3H4-2 + HO <=> H2O + C3H3-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_3BrHINO->O_N-4BrCFNO->N_N-5R!H->O_1CNO->C] ! family: H_Abstraction OH(2)+C#CC(4416)=H2O(5)+C3H3(5625) 1.256000e+04 2.794 0.153

19415.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+5.1	+5.4	+5.7

Arrhenius(A=(2.14707,'m^3/(mol*s)'), n=1.63173, Ea=(1.97695,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-4C-R_5R!H->C_N-Sp-5C=4C_N-Sp-5C-4C_Ext-1O-R_N-6R!H->C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-4C-R_5R!H->C_N-Sp-5C=4C_N-Sp-5C-4C_Ext-1O-R_N-6R!H->C""")

H298 (kcal/mol) = -42.85
S298 (cal/mol*K) = -7.37
G298 (kcal/mol) = -40.66

! Template reaction: H_Abstraction ! Flux pairs: C3H3(5625), C#CC(4416); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-4C-R_5R!H->C_N-Sp-5C=4C_N- ! Sp-5C-4C_Ext-1O-R_N-6R!H->C HO2(13)+C3H3(5625)=O2(4)+C#CC(4416) 2.147070e+06 1.632 0.473

19439.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.4	+5.9	+6.0	+6.1

Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=4.76064e-09, Ea=(8.18507,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing""")

H298 (kcal/mol) = -49.95
S298 (cal/mol*K) = -6.69
G298 (kcal/mol) = -47.96

! Template reaction: Disproportionation ! Flux pairs: S(220), CF3CCH(84); C3H3(5625), C#CC(4416); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing S(220)+C3H3(5625)=CF3CCH(84)+C#CC(4416) 2.000000e+12 0.000 1.956

19441.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.1	+6.0	+5.9

Arrhenius(A=(1.35925e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(11.4999,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -50.50
S298 (cal/mol*K) = -7.23
G298 (kcal/mol) = -48.35

! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); C3H3(5625), C#CC(4416); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 S(127)+C3H3(5625)=CF3CCH(84)+C#CC(4416) 1.359246e+18 -1.804 2.749

19447.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+5.8	+5.5	+5.3

Arrhenius(A=(3.49986e+10,'m^3/(mol*s)'), n=-1.57697, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_1BrCClHINOPSSi->Br_4BrCClNOS->C_Ext-4C-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_1BrCClHINOPSSi->Br_4BrCClNOS->C_Ext-4C-R""")

H298 (kcal/mol) = -4.61
S298 (cal/mol*K) = -7.30
G298 (kcal/mol) = -2.44

! Template reaction: H_Abstraction ! Flux pairs: C3H3(5625), C#CC(4416); HBR(92), BR(90); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_N-4R!H->F_1BrCClHINOPSSi->Br_4BrCClNOS->C_Ext-4C-R HBR(92)+C3H3(5625)=BR(90)+C#CC(4416) 3.499860e+16 -1.577 0.000

19453.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.0	+4.9	+5.9	+6.6

Arrhenius(A=(5.53371e-11,'m^3/(mol*s)'), n=5.14459, Ea=(5.57599,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_N-Sp-7R!H=1C_8R!H->C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_N-Sp-7R!H=1C_8R!H->C Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -13.80
S298 (cal/mol*K) = 0.43
G298 (kcal/mol) = -13.93

! Template reaction: H_Abstraction ! Flux pairs: C#CC(4416), C3H3(5625); CF3(45), CHF3(42); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_N- ! Sp-7R!H=1C_8R!H->C ! Multiplied by reaction path degeneracy 3.0 CF3(45)+C#CC(4416)=CHF3(42)+C3H3(5625) 5.533710e-05 5.145 1.333

19463.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.3	+1.3	+3.4	+4.7

Arrhenius(A=(0.02864,'cm^3/(mol*s)'), n=4.34, Ea=(80.7512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 825 C3H3-3 + CH4 <=> C3H4-3 + CH3 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_N-4BrCFNO->Br_N-4CFNO-inRing_N-4CFNO->N_1CO->C_N-4CFO->F_Ext-4CO-R_N-5R!H->S_N-5BrCClFINOPSi->O_N-5CClFN->F_N-Sp-5CCCClClNNO=4CCCCClClNNOO_5CClN->C] family: H_Abstraction""")

H298 (kcal/mol) = 12.96
S298 (cal/mol*K) = 0.25
G298 (kcal/mol) = 12.88

! Template reaction: H_Abstraction ! Flux pairs: C3H3(5625), C#CC(4416); CH4(3), CH3(19); ! Matched reaction 825 C3H3-3 + CH4 <=> C3H4-3 + CH3 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO- ! R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_N-4BrCFNO->Br_N-4CFNO-inRing_N-4CFNO->N_1CO->C_N-4CFO->F_Ext-4CO- ! R_N-5R!H->S_N-5BrCClFINOPSi->O_N-5CClFN->F_N-Sp-5CCCClClNNO=4CCCCClClNNOO_5CClN->C] ! family: H_Abstraction CH4(3)+C3H3(5625)=CH3(19)+C#CC(4416) 2.864000e-02 4.340 19.300

19514.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.6	+1.7	+3.4	+4.4

Arrhenius(A=(3.056,'cm^3/(mol*s)'), n=3.503, Ea=(15.039,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 240 C3H3-3 + H2-2 <=> C3H4-3 + H-2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_N-3BrHINO->O_N-4BrCFNO->N_N-5R!H->S_N-5CNO->N_N-3HIN->N_1CNO->C_N-5CO->O_N-Sp-5C=4C] family: H_Abstraction""")

H298 (kcal/mol) = 12.19
S298 (cal/mol*K) = -5.45
G298 (kcal/mol) = 13.81

! Template reaction: H_Abstraction ! Flux pairs: C3H3(5625), C#CC(4416); H2(10), H(8); ! Matched reaction 240 C3H3-3 + H2-2 <=> C3H4-3 + H-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_N-3BrHINO->O_N-4BrCFNO->N_N-5R!H->S_N-5CNO->N_N-3HIN->N_1CNO->C_N-5CO->O_N-Sp-5C=4C] ! family: H_Abstraction H2(10)+C3H3(5625)=H(8)+C#CC(4416) 3.056000e+00 3.503 15.039

19550.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+3.9	+5.1	+6.0

Arrhenius(A=(6.42714e-12,'m^3/(mol*s)'), n=5.32223, Ea=(16.1424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.14337055277749516, var=1.1229574355873662, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -8.15
S298 (cal/mol*K) = -2.96
G298 (kcal/mol) = -7.27

! Template reaction: H_Abstraction ! Flux pairs: C#CC(4416), C3H3(5625); CH2Br(453), CBr(461); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C ! Multiplied by reaction path degeneracy 3.0 CH2Br(453)+C#CC(4416)=CBr(461)+C3H3(5625) 6.427140e-06 5.322 3.858

19564.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.8	+7.8

Arrhenius(A=(7.23e+07,'m^3/(mol*s)'), n=1.69962e-08, Ea=(0.763616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -71.02
S298 (cal/mol*K) = -5.34
G298 (kcal/mol) = -69.43

! Template reaction: Disproportionation ! Flux pairs: C3H3(5625), C#CC(4416); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+C3H3(5625)=CH2O(20)+C#CC(4416) 7.230000e+13 0.000 0.183

19572.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

Arrhenius(A=(1.14226e+08,'m^3/(mol*s)'), n=-0.413265, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -55.98
S298 (cal/mol*K) = -7.29
G298 (kcal/mol) = -53.80

! Template reaction: Disproportionation ! Flux pairs: C3H3(5625), C#CC(4416); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+C3H3(5625)=C2H4(30)+C#CC(4416) 1.142259e+14 -0.413 0.000

19583.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.5	+6.5	+6.5

Arrhenius(A=(4.82176e+06,'m^3/(mol*s)'), n=-0.0632647, Ea=(0.707408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Sp-5CF-4C_Ext-5CF-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Sp-5CF-4C_Ext-5CF-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -53.73
S298 (cal/mol*K) = -10.46
G298 (kcal/mol) = -50.62

! Template reaction: Disproportionation ! Flux pairs: S(463), S(1503); C3H3(5625), C#CC(4416); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Sp-5CF-4C_Ext-5CF-R ! Multiplied by reaction path degeneracy 2.0 C3H3(5625)+S(463)=C#CC(4416)+S(1503) 4.821760e+12 -0.063 0.169

19598.

⇔

CO_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.7	+7.7	+7.7

Arrhenius(A=(6e+07,'m^3/(mol*s)'), n=-6.14542e-09, Ea=(1.84431,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_6R!H->C',), comment="""Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_6R!H->C""")

H298 (kcal/mol) = -76.33
S298 (cal/mol*K) = -8.04
G298 (kcal/mol) = -73.94

! Template reaction: CO_Disproportionation ! Flux pairs: C3H3(5625), C#CC(4416); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_6R!H->C HCO(17)+C3H3(5625)=CO(15)+C#CC(4416) 6.000000e+13 -0.000 0.441

33921.

⇔

PDepNetwork #2141

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+8.1	+8.0	+7.4	+6.9
log₁₀(k(10 bar)/[mole,m,s])	+8.1	+8.1	+7.8	+7.4

Chebyshev(coeffs=[[13.7197,0.329735,-0.056546,0.00404234],[-0.604432,0.54095,-0.0725429,-0.00133014],[-0.43268,0.314645,-0.0121546,-0.00854833],[-0.24783,0.13242,0.0158625,-0.00518681],[-0.120249,0.036872,0.0151355,0.000206951],[-0.0496278,0.00230595,0.0064551,0.00203477]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -92.02
S298 (cal/mol*K) = -29.06
G298 (kcal/mol) = -83.36

! PDep reaction: PDepNetwork #2141 ! Flux pairs: H(8), C#CC(4416); C3H3(5625), C#CC(4416); H(8)+C3H3(5625)(+M)=C#CC(4416)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.372e+01 3.297e-01 -5.655e-02 4.042e-03 / CHEB/ -6.044e-01 5.410e-01 -7.254e-02 -1.330e-03 / CHEB/ -4.327e-01 3.146e-01 -1.215e-02 -8.548e-03 / CHEB/ -2.478e-01 1.324e-01 1.586e-02 -5.187e-03 / CHEB/ -1.202e-01 3.687e-02 1.514e-02 2.070e-04 / CHEB/ -4.963e-02 2.306e-03 6.455e-03 2.035e-03 /

32230.

⇔

PDepNetwork #1898

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-6.6	-0.9	+1.1	+2.1
log₁₀(k(10 bar)/[mole,m,s])	-6.6	-0.9	+1.1	+2.1

Chebyshev(coeffs=[[0.319174,-0.00759419,-0.00526612,-0.00290577],[8.19142,0.00332049,0.00229658,0.00126173],[0.204216,0.000815757,0.000566301,0.000313045],[0.0396305,0.00051551,0.000357497,0.000197282],[0.00308196,0.00021954,0.000152545,8.44543e-05],[-0.00470778,9.43149e-05,6.56388e-05,3.64358e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -20.31
S298 (cal/mol*K) = -7.37
G298 (kcal/mol) = -18.12

! PDep reaction: PDepNetwork #1898 ! Flux pairs: C3H3(5625), C#CC(4416); HO2(13), O2(157); HO2(13)+C3H3(5625)(+M)=O2(157)+C#CC(4416)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.192e-01 -7.594e-03 -5.266e-03 -2.906e-03 / CHEB/ 8.191e+00 3.320e-03 2.297e-03 1.262e-03 / CHEB/ 2.042e-01 8.158e-04 5.663e-04 3.130e-04 / CHEB/ 3.963e-02 5.155e-04 3.575e-04 1.973e-04 / CHEB/ 3.082e-03 2.195e-04 1.525e-04 8.445e-05 / CHEB/ -4.708e-03 9.431e-05 6.564e-05 3.644e-05 /

33922.

⇔

PDepNetwork #2141

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.7	+6.4	+6.5	+6.2
log₁₀(k(10 bar)/[mole,m,s])	+5.7	+6.6	+6.9	+6.8

Chebyshev(coeffs=[[11.8322,0.381385,-0.0736827,-0.00403089],[0.320206,0.628308,-0.0869469,-0.0117826],[-0.0170911,0.348513,-0.0138527,-0.0155891],[-0.118683,0.132078,0.0178061,-0.00740086],[-0.129861,0.0275783,0.0156471,0.000695938],[-0.0956239,-0.00399902,0.00581847,0.0028036]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -45.75
S298 (cal/mol*K) = -24.98
G298 (kcal/mol) = -38.31

! PDep reaction: PDepNetwork #2141 ! Flux pairs: H(8), C3H4(5626); C3H3(5625), C3H4(5626); H(8)+C3H3(5625)(+M)=C3H4(5626)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.183e+01 3.814e-01 -7.368e-02 -4.031e-03 / CHEB/ 3.202e-01 6.283e-01 -8.695e-02 -1.178e-02 / CHEB/ -1.709e-02 3.485e-01 -1.385e-02 -1.559e-02 / CHEB/ -1.187e-01 1.321e-01 1.781e-02 -7.401e-03 / CHEB/ -1.299e-01 2.758e-02 1.565e-02 6.959e-04 / CHEB/ -9.562e-02 -3.999e-03 5.818e-03 2.804e-03 /

32060.

⇔

PDepNetwork #2062

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+1.9	+2.3	+2.0	+1.7
log₁₀(k(10 bar)/[mole,m,s])	+2.1	+3.0	+2.9	+2.7

Chebyshev(coeffs=[[7.48968,1.06512,-0.21379,0.020107],[0.519361,0.79523,0.0913618,-0.0563699],[-0.27183,0.182868,0.0985872,0.00567423],[-0.159084,-0.0217474,0.0259529,0.0193889],[-0.034945,-0.0471181,-0.0108314,0.0075745],[0.0185764,-0.0232678,-0.0136045,-0.00187481]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -87.06
S298 (cal/mol*K) = -41.98
G298 (kcal/mol) = -74.56

! PDep reaction: PDepNetwork #2062 ! Flux pairs: CF3(45), S(3200); C3H3(5625), S(3200); CF3(45)+C3H3(5625)(+M)=S(3200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.490e+00 1.065e+00 -2.138e-01 2.011e-02 / CHEB/ 5.194e-01 7.952e-01 9.136e-02 -5.637e-02 / CHEB/ -2.718e-01 1.829e-01 9.859e-02 5.674e-03 / CHEB/ -1.591e-01 -2.175e-02 2.595e-02 1.939e-02 / CHEB/ -3.495e-02 -4.712e-02 -1.083e-02 7.574e-03 / CHEB/ 1.858e-02 -2.327e-02 -1.360e-02 -1.875e-03 /

30773.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.6	+5.8	+6.6	+7.1

Arrhenius(A=(990,'m^3/(mol*s)'), n=1.5, Ea=(32.9942,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_N-3BrHINO-u1_1CNO-u0_N-1CNO->O_N-1CN->N',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_N-3BrHINO-u1_1CNO-u0_N-1CNO->O_N-1CN->N Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -10.79
S298 (cal/mol*K) = 7.10
G298 (kcal/mol) = -12.91

! Template reaction: H_Abstraction ! Flux pairs: C#CC(4416), C3H3(5625); O(9), OH(2); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_N-3BrHINO-u1_1CNO-u0_N-1CNO->O_N-1CN->N ! Multiplied by reaction path degeneracy 3.0 O(9)+C#CC(4416)=OH(2)+C3H3(5625) 9.900000e+08 1.500 7.886

30817.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.0	+4.1	+5.3	+6.2

Arrhenius(A=(3.71082e-17,'m^3/(mol*s)'), n=6.85697, Ea=(1.11376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.40081910229494144, var=15.836137701373401, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N-Sp-6R!H-5BrCO_6R!H->C_Sp-5BrCO-1BrBrCCHNO_N-Sp-6C=5BrCO',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N-Sp-6R!H-5BrCO_6R!H->C_Sp-5BrCO-1BrBrCCHNO_N-Sp-6C=5BrCO Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -18.72
S298 (cal/mol*K) = -0.51
G298 (kcal/mol) = -18.57

! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); C#CC(4416), C3H3(5625); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N- ! Sp-6R!H-5BrCO_6R!H->C_Sp-5BrCO-1BrBrCCHNO_N-Sp-6C=5BrCO ! Multiplied by reaction path degeneracy 3.0 S(130)+C#CC(4416)=2-BTP(1)+C3H3(5625) 3.710820e-11 6.857 0.266

31021.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.5	+7.7	+7.9

Arrhenius(A=(2736.38,'m^3/(mol*s)'), n=1.34404, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.29885511793612285, var=0.602316126664036, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_3R->F_Ext-1R-R_N-4R!H->O_N-Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F',), comment="""Estimated from node Root_3R->F_Ext-1R-R_N-4R!H->O_N-Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -44.09
S298 (cal/mol*K) = 5.24
G298 (kcal/mol) = -45.65

! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); C#CC(4416), C3H3(5625); ! Estimated from node Root_3R->F_Ext-1R-R_N-4R!H->O_N-Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F ! Multiplied by reaction path degeneracy 3.0 F(37)+C#CC(4416)=HF(38)+C3H3(5625) 2.736384e+09 1.344 0.000

31059.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.6	+2.2	+4.1	+5.2

Arrhenius(A=(0.04464,'cm^3/(mol*s)'), n=4.34, Ea=(66.5256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 866 C3H3-3 + C2H6 <=> C3H4-3 + C2H5 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N-Sp-5C=4C_N-1C-inRing_Ext-1C-R_N-Sp-6R!H=1C_N-6R!H->S_N-6C-inRing] family: H_Abstraction""")

H298 (kcal/mol) = 8.73
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 8.24

! Template reaction: H_Abstraction ! Flux pairs: C2H6(31), C2H5(32); C3H3(5625), C#CC(4416); ! Matched reaction 866 C3H3-3 + C2H6 <=> C3H4-3 + C2H5 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi ! ->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N- ! Sp-5C=4C_N-1C-inRing_Ext-1C-R_N-Sp-6R!H=1C_N-6R!H->S_N-6C-inRing] ! family: H_Abstraction C2H6(31)+C3H3(5625)=C2H5(32)+C#CC(4416) 4.464000e-02 4.340 15.900

31074.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.0	+1.9	+3.7	+4.7

Arrhenius(A=(0.00605048,'m^3/(mol*s)'), n=2.71788, Ea=(77.6267,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.25847281833491215, var=21.74124804859797, Tref=1000.0, N=24, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N-Sp-5C=4C_N-1C-inRing_Ext-1C-R_Sp-6R!H=1C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N-Sp-5C=4C_N-1C-inRing_Ext-1C-R_Sp-6R!H=1C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -3.71
S298 (cal/mol*K) = -0.32
G298 (kcal/mol) = -3.62

! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); C3H3(5625), C#CC(4416); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N- ! Sp-5C=4C_N-1C-inRing_Ext-1C-R_Sp-6R!H=1C ! Multiplied by reaction path degeneracy 2.0 CH2O(20)+C3H3(5625)=HCO(17)+C#CC(4416) 6.050480e+03 2.718 18.553

27700.

⇔

PDepNetwork #1641

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.2	+5.4	+4.6	+4.1
log₁₀(k(10 bar)/[mole,m,s])	+6.4	+6.0	+5.4	+4.9

Chebyshev(coeffs=[[11.4995,0.922294,-0.159329,0.00547322],[-1.11099,0.741983,0.0340166,-0.0266101],[-0.501038,0.193956,0.0586246,0.000837984],[-0.187994,0.024868,0.0192552,0.00621515],[-0.0476583,-0.0124061,0.000789779,0.00239483],[0.00243019,-0.0117413,-0.00290593,-3.7468e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -40.00
S298 (cal/mol*K) = -36.05
G298 (kcal/mol) = -29.25

! PDep reaction: PDepNetwork #1641 ! Flux pairs: O2(4), S(1490); CHF2(82), S(1490); O2(4)+CHF2(82)(+M)=S(1490)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.150e+01 9.223e-01 -1.593e-01 5.473e-03 / CHEB/ -1.111e+00 7.420e-01 3.402e-02 -2.661e-02 / CHEB/ -5.010e-01 1.940e-01 5.862e-02 8.380e-04 / CHEB/ -1.880e-01 2.487e-02 1.926e-02 6.215e-03 / CHEB/ -4.766e-02 -1.241e-02 7.898e-04 2.395e-03 / CHEB/ 2.430e-03 -1.174e-02 -2.906e-03 -3.747e-05 /

32071.

⇔

PDepNetwork #275

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-8.9	-4.1	-2.3	-1.2
log₁₀(k(10 bar)/[mole,m,s])	-7.9	-3.1	-1.3	-0.2

Chebyshev(coeffs=[[-2.05333,1.98598,-0.00966218,-0.00527769],[7.11232,0.0136244,0.0093602,0.0050848],[0.27247,0.000326252,0.000250442,0.000160305],[0.102587,-0.000653473,-0.000449351,-0.000244458],[0.0638294,-0.000440694,-0.000305991,-0.000169201],[0.0421919,-0.000141391,-9.91136e-05,-5.56673e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -55.52
S298 (cal/mol*K) = -38.13
G298 (kcal/mol) = -44.16

! PDep reaction: PDepNetwork #275 ! Flux pairs: HO2(13), S(1490); CF2(43), S(1490); HO2(13)+CF2(43)(+M)=S(1490)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.053e+00 1.986e+00 -9.662e-03 -5.278e-03 / CHEB/ 7.112e+00 1.362e-02 9.360e-03 5.085e-03 / CHEB/ 2.725e-01 3.263e-04 2.504e-04 1.603e-04 / CHEB/ 1.026e-01 -6.535e-04 -4.494e-04 -2.445e-04 / CHEB/ 6.383e-02 -4.407e-04 -3.060e-04 -1.692e-04 / CHEB/ 4.219e-02 -1.414e-04 -9.911e-05 -5.567e-05 /

32073.

⇔

PDepNetwork #275

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-20.8	-8.0	-3.2	-0.6
log₁₀(k(10 bar)/[mole,m,s])	-20.8	-8.0	-3.2	-0.6

Chebyshev(coeffs=[[-12.5348,-0.00345266,-0.00239779,-0.00132635],[18.6338,0.00330848,0.00229597,0.00126848],[0.657909,0.000192817,0.000135291,7.61039e-05],[0.21028,-0.000174109,-0.000120751,-6.6644e-05],[0.0637814,-0.000124203,-8.63912e-05,-4.79113e-05],[0.0194863,-3.82412e-05,-2.66709e-05,-1.48568e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 52.49
S298 (cal/mol*K) = -10.16
G298 (kcal/mol) = 55.52

! PDep reaction: PDepNetwork #275 ! Flux pairs: CF2(43), CF2O2(502); HO2(13), H(8); HO2(13)+CF2(43)(+M)=H(8)+CF2O2(502)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.253e+01 -3.453e-03 -2.398e-03 -1.326e-03 / CHEB/ 1.863e+01 3.308e-03 2.296e-03 1.268e-03 / CHEB/ 6.579e-01 1.928e-04 1.353e-04 7.610e-05 / CHEB/ 2.103e-01 -1.741e-04 -1.208e-04 -6.664e-05 / CHEB/ 6.378e-02 -1.242e-04 -8.639e-05 -4.791e-05 / CHEB/ 1.949e-02 -3.824e-05 -2.667e-05 -1.486e-05 /

32074.

⇔

PDepNetwork #275

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-7.8	-2.1	+0.2	+1.6
log₁₀(k(10 bar)/[mole,m,s])	-7.8	-2.1	+0.2	+1.6

Chebyshev(coeffs=[[-0.538592,-0.0132907,-0.00916274,-0.00500686],[8.1411,0.0134485,0.00924452,0.00502668],[0.601172,0.000108494,9.99997e-05,7.78104e-05],[0.180153,-0.000698916,-0.000481574,-0.000262889],[0.0579511,-0.000401826,-0.000279471,-0.000154965],[0.0182307,-0.00010257,-7.22047e-05,-4.08297e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -93.04
S298 (cal/mol*K) = -6.48
G298 (kcal/mol) = -91.11

! PDep reaction: PDepNetwork #275 ! Flux pairs: CF2(43), CF2O(49); HO2(13), OH(2); HO2(13)+CF2(43)(+M)=OH(2)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.386e-01 -1.329e-02 -9.163e-03 -5.007e-03 / CHEB/ 8.141e+00 1.345e-02 9.245e-03 5.027e-03 / CHEB/ 6.012e-01 1.085e-04 1.000e-04 7.781e-05 / CHEB/ 1.802e-01 -6.989e-04 -4.816e-04 -2.629e-04 / CHEB/ 5.795e-02 -4.018e-04 -2.795e-04 -1.550e-04 / CHEB/ 1.823e-02 -1.026e-04 -7.220e-05 -4.083e-05 /

32081.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

H298 (kcal/mol) = -65.92
S298 (cal/mol*K) = -13.92
G298 (kcal/mol) = -61.77

! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CF2O2(502), S(1490); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 3.0 CF2O2(502)+S(140)=S(1490)+2-BTP(1) 3.000000e+13 -0.000 0.000

32090.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.9	+5.9	+6.5	+6.9

Arrhenius(A=(6.58253e-05,'m^3/(mol*s)'), n=3.36368, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_1CClHO->O_Ext-1O-R_N-7R!H-u0_N-5R!H->C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_1CClHO->O_Ext-1O-R_N-7R!H-u0_N-5R!H->C""")

H298 (kcal/mol) = -58.85
S298 (cal/mol*K) = -6.28
G298 (kcal/mol) = -56.98

! Template reaction: H_Abstraction ! Flux pairs: CF2O2(502), S(1490); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_1CClHO->O_Ext-1O-R_N-7R!H-u0_N-5R!H->C HO2(13)+CF2O2(502)=O2(4)+S(1490) 6.582530e+01 3.364 0.000

32094.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.2	+6.2	+6.3

Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=4.76064e-09, Ea=(1.7126,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing""")

H298 (kcal/mol) = -65.95
S298 (cal/mol*K) = -5.61
G298 (kcal/mol) = -64.28

! Template reaction: Disproportionation ! Flux pairs: CF2O2(502), S(1490); S(220), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing CF2O2(502)+S(220)=S(1490)+CF3CCH(84) 2.000000e+12 0.000 0.409

32095.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(4e+07,'m^3/(mol*s)'), n=-1.39711e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -66.49
S298 (cal/mol*K) = -6.15
G298 (kcal/mol) = -64.66

! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CF2O2(502), S(1490); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 2.0 CF2O2(502)+S(127)=S(1490)+CF3CCH(84) 4.000000e+13 -0.000 0.000

32104.

⇔

PDepNetwork #2071

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-35.8	-12.3	-4.5	-0.6
log₁₀(k(10 bar)/[mole,m,s])	-34.8	-11.3	-3.5	+0.4

Chebyshev(coeffs=[[-32.6875,1.99634,-0.00254366,-0.00140696],[34.4687,0.00326158,0.00226308,0.00124998],[-0.0734978,0.000256138,0.000179188,0.000100314],[-0.0387201,-0.00014489,-0.000100405,-5.5339e-05],[0.00712908,-0.000131997,-9.1764e-05,-5.08466e-05],[0.0198114,-5.38289e-05,-3.74979e-05,-2.08474e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 108.01
S298 (cal/mol*K) = 27.97
G298 (kcal/mol) = 99.68

! PDep reaction: PDepNetwork #2071 ! Flux pairs: S(1490), H(8); S(1490), CF2O2(502); S(1490)(+M)=H(8)+CF2O2(502)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.269e+01 1.996e+00 -2.544e-03 -1.407e-03 / CHEB/ 3.447e+01 3.262e-03 2.263e-03 1.250e-03 / CHEB/ -7.350e-02 2.561e-04 1.792e-04 1.003e-04 / CHEB/ -3.872e-02 -1.449e-04 -1.004e-04 -5.534e-05 / CHEB/ 7.129e-03 -1.320e-04 -9.176e-05 -5.085e-05 / CHEB/ 1.981e-02 -5.383e-05 -3.750e-05 -2.085e-05 /

32105.

⇔

PDepNetwork #2071

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-4.6	+3.0	+5.0	+5.9
log₁₀(k(10 bar)/[mole,m,s])	-4.4	+3.6	+5.8	+6.8

Chebyshev(coeffs=[[-4.10135,0.792988,-0.0757763,-0.010129],[11.1889,0.881206,0.012587,-0.0192704],[-0.529044,0.26789,0.042196,0.00693548],[-0.193289,0.0341798,0.0109077,0.0101445],[-0.0356653,-0.0161134,-0.00485393,0.00373588],[0.0167228,-0.0152854,-0.00538267,0.000149388]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -37.52
S298 (cal/mol*K) = 31.65
G298 (kcal/mol) = -46.95

! PDep reaction: PDepNetwork #2071 ! Flux pairs: S(1490), OH(2); S(1490), CF2O(49); S(1490)(+M)=OH(2)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.101e+00 7.930e-01 -7.578e-02 -1.013e-02 / CHEB/ 1.119e+01 8.812e-01 1.259e-02 -1.927e-02 / CHEB/ -5.290e-01 2.679e-01 4.220e-02 6.935e-03 / CHEB/ -1.933e-01 3.418e-02 1.091e-02 1.014e-02 / CHEB/ -3.567e-02 -1.611e-02 -4.854e-03 3.736e-03 / CHEB/ 1.672e-02 -1.529e-02 -5.383e-03 1.494e-04 /

25879.

⇔

PDepNetwork #1516

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.9	+4.0	+3.7	+3.6
log₁₀(k(10 bar)/[mole,m,s])	+3.0	+3.6	+3.6	+3.5

Chebyshev(coeffs=[[9.42203,-1.10807,-0.149007,0.020878],[0.388603,0.922538,0.0213783,-0.0425399],[-0.298943,0.214777,0.0924303,-0.00712901],[-0.101852,-0.00469164,0.0311663,0.0151282],[0.0201355,-0.0146302,-0.00166848,0.00754316],[0.0262051,-0.00819646,-0.0011818,0.0010633]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -29.45
S298 (cal/mol*K) = -42.20
G298 (kcal/mol) = -16.87

! PDep reaction: PDepNetwork #1516 ! Flux pairs: O2(4), S(7538); S(5016), S(7538); O2(4)+S(5016)(+M)=S(7538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.422e+00 -1.108e+00 -1.490e-01 2.088e-02 / CHEB/ 3.886e-01 9.225e-01 2.138e-02 -4.254e-02 / CHEB/ -2.989e-01 2.148e-01 9.243e-02 -7.129e-03 / CHEB/ -1.019e-01 -4.692e-03 3.117e-02 1.513e-02 / CHEB/ 2.014e-02 -1.463e-02 -1.668e-03 7.543e-03 / CHEB/ 2.621e-02 -8.196e-03 -1.182e-03 1.063e-03 / DUPLICATE

25943.

⇔

PDepNetwork #1515

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.6	+3.6	+2.9	+2.1
log₁₀(k(10 bar)/[mole,m,s])	+3.0	+3.6	+3.2	+2.6

Chebyshev(coeffs=[[8.73574,-0.30427,-0.337845,0.0201584],[-0.27116,1.39453,0.0275148,-0.0514351],[-0.652522,0.375736,0.107488,0.00318333],[-0.339556,0.0957361,0.0501321,0.00821269],[-0.156153,0.0688134,0.0152234,-0.000750572],[-0.0858636,0.0421081,0.00826186,-0.00185742]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -29.45
S298 (cal/mol*K) = -42.20
G298 (kcal/mol) = -16.87

! PDep reaction: PDepNetwork #1515 ! Flux pairs: O2(4), S(7538); S(5016), S(7538); O2(4)+S(5016)(+M)=S(7538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.736e+00 -3.043e-01 -3.378e-01 2.016e-02 / CHEB/ -2.712e-01 1.395e+00 2.751e-02 -5.144e-02 / CHEB/ -6.525e-01 3.757e-01 1.075e-01 3.183e-03 / CHEB/ -3.396e-01 9.574e-02 5.013e-02 8.213e-03 / CHEB/ -1.562e-01 6.881e-02 1.522e-02 -7.506e-04 / CHEB/ -8.586e-02 4.211e-02 8.262e-03 -1.857e-03 / DUPLICATE

32221.

⇔

PDepNetwork #2077

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.2	+8.2	+8.5	+7.9
log₁₀(k(10 bar)/[mole,m,s])	+5.2	+8.4	+9.0	+8.8

Chebyshev(coeffs=[[5.10696,0.574931,-0.10235,0.0126272],[3.52305,0.883254,-0.10244,-0.000752221],[-0.616491,0.454792,0.0188855,-0.0154659],[-0.412803,0.193008,0.0450606,-0.00545435],[-0.25727,0.0900469,0.023349,0.0027878],[-0.151858,0.0447066,0.00706034,0.00247791]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -0.49
S298 (cal/mol*K) = 3.65
G298 (kcal/mol) = -1.57

! PDep reaction: PDepNetwork #2077 ! Flux pairs: S(7538), S(7372); S(7538)(+M)=S(7372)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.107e+00 5.749e-01 -1.024e-01 1.263e-02 / CHEB/ 3.523e+00 8.833e-01 -1.024e-01 -7.522e-04 / CHEB/ -6.165e-01 4.548e-01 1.889e-02 -1.547e-02 / CHEB/ -4.128e-01 1.930e-01 4.506e-02 -5.454e-03 / CHEB/ -2.573e-01 9.005e-02 2.335e-02 2.788e-03 / CHEB/ -1.519e-01 4.471e-02 7.060e-03 2.478e-03 /

32231.

⇔

PDepNetwork #1898

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-6.3	-0.8	+1.2	+2.2
log₁₀(k(10 bar)/[mole,m,s])	-6.3	-0.8	+1.2	+2.2

Chebyshev(coeffs=[[0.587926,-0.00758431,-0.00525933,-0.00290207],[7.98227,0.00330934,0.00228882,0.00125742],[0.190485,0.000783137,0.000543686,0.000300572],[0.0561681,0.000481657,0.00033402,0.000184325],[0.012612,0.00019519,0.000135643,7.51118e-05],[-0.00101871,8.07693e-05,5.62216e-05,3.12174e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -42.85
S298 (cal/mol*K) = -7.37
G298 (kcal/mol) = -40.66

! PDep reaction: PDepNetwork #1898 ! Flux pairs: C3H3(5625), C#CC(4416); HO2(13), O2(4); HO2(13)+C3H3(5625)(+M)=O2(4)+C#CC(4416)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.879e-01 -7.584e-03 -5.259e-03 -2.902e-03 / CHEB/ 7.982e+00 3.309e-03 2.289e-03 1.257e-03 / CHEB/ 1.905e-01 7.831e-04 5.437e-04 3.006e-04 / CHEB/ 5.617e-02 4.817e-04 3.340e-04 1.843e-04 / CHEB/ 1.261e-02 1.952e-04 1.356e-04 7.511e-05 / CHEB/ -1.019e-03 8.077e-05 5.622e-05 3.122e-05 /

32354.

⇔

PDepNetwork #2083

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-1.2	+6.1	+8.1	+8.7
log₁₀(k(10 bar)/[mole,m,s])	-1.3	+6.3	+8.6	+9.5

Chebyshev(coeffs=[[-0.637643,0.366781,-0.133155,-0.0324837],[10.3329,0.855937,-0.0493574,0.0137202],[-0.413591,0.486085,4.53913e-05,-0.0051321],[-0.266557,0.162488,0.0205885,-0.0108112],[-0.124406,0.0233676,0.0220544,-0.00128256],[-0.0521658,0.000407452,0.0113566,0.00493493]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -17.02
S298 (cal/mol*K) = 1.81
G298 (kcal/mol) = -17.56

! PDep reaction: PDepNetwork #2083 ! Flux pairs: S(6456), S(3200); S(6456)(+M)=S(3200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.376e-01 3.668e-01 -1.332e-01 -3.248e-02 / CHEB/ 1.033e+01 8.559e-01 -4.936e-02 1.372e-02 / CHEB/ -4.136e-01 4.861e-01 4.539e-05 -5.132e-03 / CHEB/ -2.666e-01 1.625e-01 2.059e-02 -1.081e-02 / CHEB/ -1.244e-01 2.337e-02 2.205e-02 -1.283e-03 / CHEB/ -5.217e-02 4.075e-04 1.136e-02 4.935e-03 /

26566.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+4.5	+5.6	+6.3

Arrhenius(A=(1.39827e-10,'m^3/(mol*s)'), n=4.99673, Ea=(12.5602,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_5BrCClFINOPSi->F_Ext-1BrCHN-R_N-6R!H->C_N-6BrFO->O',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_5BrCClFINOPSi->F_Ext-1BrCHN-R_N-6R!H->C_N-6BrFO->O Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -9.60
S298 (cal/mol*K) = 0.12
G298 (kcal/mol) = -9.64

! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); CH2F2(41), CHF2(82); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_5BrCClFINOPSi->F_Ext-1BrCHN-R_N-6R!H->C_N-6BrFO->O ! Multiplied by reaction path degeneracy 2.0 CH2F2(41)+S(130)=CHF2(82)+2-BTP(1) 1.398270e-04 4.997 3.002

26572.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+4.6	+6.0	+6.9

Arrhenius(A=(0.000119603,'cm^3/(mol*s)'), n=5.33723, Ea=(28.5848,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.95973, dn = +|- 0.14256, dEa = +|- 0.775808 kJ/molMatched reaction 3664 CH3-2 + CH2F2 <=> CH4-2 + CHF2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_N-5R!H->C] family: H_Abstraction""")

H298 (kcal/mol) = -3.84
S298 (cal/mol*K) = 0.38
G298 (kcal/mol) = -3.95

! Template reaction: H_Abstraction ! Flux pairs: CH3(19), CH4(3); CH2F2(41), CHF2(82); ! Fitted to 50 data points; dA = *|/ 2.95973, dn = +|- 0.14256, dEa = +|- 0.775808 kJ/molMatched reaction 3664 CH3-2 + CH2F2 <=> CH4-2 + CHF2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_N-5R!H->C] ! family: H_Abstraction CH2F2(41)+CH3(19)=CHF2(82)+CH4(3) 1.196030e-04 5.337 6.832

26581.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.4	+6.6	+7.2	+7.7

Arrhenius(A=(1906.99,'cm^3/(mol*s)'), n=3.17229, Ea=(3.8144,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.06427, dn = +|- 0.00818355, dEa = +|- 0.0445346 kJ/molMatched reaction 3588 HO + CH2F2 <=> H2O + CHF2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_N-1CClHO->C_N-1ClHO->Cl_1HO->O_1O-u0_N-5R!H->C] family: H_Abstraction""")

H298 (kcal/mol) = -17.62
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -18.64

! Template reaction: H_Abstraction ! Flux pairs: OH(2), H2O(5); CH2F2(41), CHF2(82); ! Fitted to 50 data points; dA = *|/ 1.06427, dn = +|- 0.00818355, dEa = +|- 0.0445346 kJ/molMatched reaction 3588 HO + CH2F2 <=> H2O + CHF2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_N-1CClHO->C_N-1ClHO->Cl_1HO->O_1O-u0_N-5R!H->C] ! family: H_Abstraction OH(2)+CH2F2(41)=H2O(5)+CHF2(82) 1.906990e+03 3.172 0.912

26583.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.1	+3.8	+5.0	+5.6

Arrhenius(A=(2.38e+13,'cm^3/(mol*s)'), n=0, Ea=(16580,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3201 Br-2 + CH2F2 <=> BrH-2 + CHF2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_1BrCClHINOPSSi->Br] family: H_Abstraction""")

H298 (kcal/mol) = 13.73
S298 (cal/mol*K) = 7.93
G298 (kcal/mol) = 11.37

! Template reaction: H_Abstraction ! Flux pairs: BR(90), HBR(92); CH2F2(41), CHF2(82); ! Matched reaction 3201 Br-2 + CH2F2 <=> BrH-2 + CHF2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_1BrCClHINOPSSi->Br] ! family: H_Abstraction BR(90)+CH2F2(41)=HBR(92)+CHF2(82) 2.380000e+13 0.000 16.580

26654.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.2	+4.1	+5.5	+6.4

Arrhenius(A=(7.17589e-08,'cm^3/(mol*s)'), n=6.08849, Ea=(19.9441,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 3.72266, dn = +|- 0.172691, dEa = +|- 0.939779 kJ/molMatched reaction 3371 CF3-2 + CH2F2 <=> CHF3-2 + CHF2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_6CF->F_Ext-1C-R_Ext-1C-R_N-7R!H->C_N-5R!H->C] family: H_Abstraction""")

H298 (kcal/mol) = -4.68
S298 (cal/mol*K) = 1.06
G298 (kcal/mol) = -5.00

! Template reaction: H_Abstraction ! Flux pairs: CF3(45), CHF3(42); CH2F2(41), CHF2(82); ! Fitted to 50 data points; dA = *|/ 3.72266, dn = +|- 0.172691, dEa = +|- 0.939779 kJ/molMatched reaction 3371 CF3-2 + CH2F2 <=> CHF3-2 + CHF2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_6CF->F_Ext-1C-R_Ext-1C-R_N-7R!H->C_N-5R!H->C] ! family: H_Abstraction CF3(45)+CH2F2(41)=CHF2(82)+CHF3(42) 7.175890e-08 6.088 4.767

26663.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.1	+3.2	+4.7	+5.5

Arrhenius(A=(2.0146e-07,'m^3/(mol*s)'), n=4.03133, Ea=(41.2869,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.09096741850917765, var=2.4240416477492146, Tref=1000.0, N=43, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -0.97
S298 (cal/mol*K) = 2.32
G298 (kcal/mol) = -1.66

! Template reaction: H_Abstraction ! Flux pairs: CBr(461), CH2Br(453); CHF2(82), CH2F2(41); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+CBr(461)=CH2Br(453)+CH2F2(41) 2.014599e-01 4.031 9.868

27688.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+5.5	+6.5	+7.2

Arrhenius(A=(23.2459,'cm^3/(mol*s)'), n=3.74928, Ea=(20.9121,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.50589, dn = +|- 0.120691, dEa = +|- 0.656798 kJ/molMatched reaction 3527 H + CH2F2 <=> H2 + CHF2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_N-1CClHO->C_N-1ClHO->Cl_N-1HO->O_N-5R!H->C] family: H_Abstraction""")

H298 (kcal/mol) = -3.07
S298 (cal/mol*K) = 6.09
G298 (kcal/mol) = -4.88

! Template reaction: H_Abstraction ! Flux pairs: H(8), H2(10); CH2F2(41), CHF2(82); ! Fitted to 50 data points; dA = *|/ 2.50589, dn = +|- 0.120691, dEa = +|- 0.656798 kJ/molMatched reaction 3527 H + CH2F2 <=> H2 + CHF2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_N-1CClHO->C_N-1ClHO->Cl_N-1HO->O_N-5R!H->C] ! family: H_Abstraction H(8)+CH2F2(41)=H2(10)+CHF2(82) 2.324590e+01 3.749 4.998

27689.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+7.5	+7.8	+8.0

Arrhenius(A=(3.13e+14,'cm^3/(mol*s)'), n=0, Ea=(4647,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3116 CH2F2 + F <=> CHF2 + FH in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_Sp-4R!H-3C_N-4R!H->Cl_4BrCFO->F_Ext-3C-R_Sp-5R!H-3C_N-5R!H->C] family: H_Abstraction""")

H298 (kcal/mol) = -34.97
S298 (cal/mol*K) = 5.87
G298 (kcal/mol) = -36.72

! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); CH2F2(41), CHF2(82); ! Matched reaction 3116 CH2F2 + F <=> CHF2 + FH in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_Sp-4R!H-3C_N-4R!H->Cl_4BrCFO->F_Ext-3C-R_Sp-5R!H-3C_N-5R!H->C] ! family: H_Abstraction F(37)+CH2F2(41)=HF(38)+CHF2(82) 3.130000e+14 0.000 4.647

29447.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.3	+3.6	+4.9	+5.8

Arrhenius(A=(6.6672e-06,'m^3/(mol*s)'), n=3.65323, Ea=(42.4359,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.11519536180072307, var=5.842908186587246, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C Multiplied by reaction path degeneracy 6.0""")

H298 (kcal/mol) = -0.39
S298 (cal/mol*K) = 1.02
G298 (kcal/mol) = -0.69

! Template reaction: H_Abstraction ! Flux pairs: C2H6(31), C2H5(32); CHF2(82), CH2F2(41); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C ! Multiplied by reaction path degeneracy 6.0 CHF2(82)+C2H6(31)=CH2F2(41)+C2H5(32) 6.667200e+00 3.653 10.142

29452.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+4.4	+5.6	+6.4

Arrhenius(A=(1.13664e-05,'cm^3/(mol*s)'), n=5.34976, Ea=(13.4207,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.4558, dn = +|- 0.118039, dEa = +|- 0.642362 kJ/molMatched reaction 3433 CHF2-2 + CH2O <=> CH2F2-2 + CHO in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->O_N-Sp-6O-1C_N-5R!H->C] family: H_Abstraction""")

H298 (kcal/mol) = -12.84
S298 (cal/mol*K) = -0.95
G298 (kcal/mol) = -12.55

! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); CHF2(82), CH2F2(41); ! Fitted to 50 data points; dA = *|/ 2.4558, dn = +|- 0.118039, dEa = +|- 0.642362 kJ/molMatched reaction 3433 CHF2-2 + CH2O <=> CH2F2-2 + CHO in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->O_N-Sp-6O-1C_N-5R!H->C] ! family: H_Abstraction CHF2(82)+CH2O(20)=HCO(17)+CH2F2(41) 1.136640e-05 5.350 3.208

30511.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.9	+6.0	+6.4	+6.6

Arrhenius(A=(1.26e+13,'cm^3/(mol*s)'), n=0, Ea=(4990,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3104 CHF2-2 + HO2-4 <=> CH2F2-2 + O2-2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_N-1CClHO->C_Ext-1ClHO-R_N-6R!H-u0_N-5R!H->C] family: H_Abstraction""")

H298 (kcal/mol) = -51.97
S298 (cal/mol*K) = -8.00
G298 (kcal/mol) = -49.59

! Template reaction: H_Abstraction ! Flux pairs: HO2(13), O2(4); CHF2(82), CH2F2(41); ! Matched reaction 3104 CHF2-2 + HO2-4 <=> CH2F2-2 + O2-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_N-1CClHO->C_Ext-1ClHO-R_N-6R!H-u0_N-5R!H->C] ! family: H_Abstraction HO2(13)+CHF2(82)=O2(4)+CH2F2(41) 1.260000e+13 0.000 4.990

30527.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+3.7	+4.9	+5.6

Arrhenius(A=(1.93457e-11,'m^3/(mol*s)'), n=5.0747, Ea=(15.2929,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.051812096229789065, var=3.8993077343607094, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C_Ext-6C-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C_Ext-6C-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -9.12
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = -8.93

! Template reaction: H_Abstraction ! Flux pairs: C#CC(4416), C3H3(5625); CHF2(82), CH2F2(41); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C_Ext-6C-R ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+C#CC(4416)=CH2F2(41)+C3H3(5625) 1.934574e-05 5.075 3.655

32343.

⇔

PDepNetwork #246

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-8.3	-1.4	+0.9	+1.9
log₁₀(k(10 bar)/[mole,m,s])	-8.3	-1.3	+1.2	+2.4

Chebyshev(coeffs=[[-1.29174,0.2776,-0.0487024,0.00203926],[9.69964,0.476313,-0.0717255,-0.000777932],[0.0790928,0.303776,-0.0229734,-0.00700788],[-0.0746411,0.144852,0.00875522,-0.00636484],[-0.0625171,0.0502424,0.0148635,-0.00167825],[-0.0353274,0.0107721,0.00884201,0.00145387]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -61.62
S298 (cal/mol*K) = -29.86
G298 (kcal/mol) = -52.73

! PDep reaction: PDepNetwork #246 ! Flux pairs: H2(10), CH2F2(41); CF2(43), CH2F2(41); H2(10)+CF2(43)(+M)=CH2F2(41)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.292e+00 2.776e-01 -4.870e-02 2.039e-03 / CHEB/ 9.700e+00 4.763e-01 -7.173e-02 -7.779e-04 / CHEB/ 7.909e-02 3.038e-01 -2.297e-02 -7.008e-03 / CHEB/ -7.464e-02 1.449e-01 8.755e-03 -6.365e-03 / CHEB/ -6.252e-02 5.024e-02 1.486e-02 -1.678e-03 / CHEB/ -3.533e-02 1.077e-02 8.842e-03 1.454e-03 /

32344.

⇔

PDepNetwork #246

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-21.5	-11.0	-7.5	-5.8
log₁₀(k(10 bar)/[mole,m,s])	-22.2	-11.3	-7.6	-5.8

Chebyshev(coeffs=[[-14.3648,-0.8232,-0.239103,0.00560215],[15.5193,0.65503,0.120592,-0.0457192],[0.0877146,0.154145,0.083235,0.0117509],[0.0172335,0.0119369,0.0225386,0.014205],[-0.00460969,-0.0167382,-0.000850466,0.0054423],[-0.00472107,-0.012185,-0.00482234,0.000332992]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 39.52
S298 (cal/mol*K) = -0.17
G298 (kcal/mol) = 39.56

! PDep reaction: PDepNetwork #246 ! Flux pairs: CF2(43), CHF2(82); H2(10), H(8); H2(10)+CF2(43)(+M)=H(8)+CHF2(82)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.436e+01 -8.232e-01 -2.391e-01 5.602e-03 / CHEB/ 1.552e+01 6.550e-01 1.206e-01 -4.572e-02 / CHEB/ 8.771e-02 1.541e-01 8.324e-02 1.175e-02 / CHEB/ 1.723e-02 1.194e-02 2.254e-02 1.420e-02 / CHEB/ -4.610e-03 -1.674e-02 -8.505e-04 5.442e-03 / CHEB/ -4.721e-03 -1.218e-02 -4.822e-03 3.330e-04 /

32347.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.1	+6.2	+6.2

Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=4.76064e-09, Ea=(3.82557,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing""")

H298 (kcal/mol) = -59.07
S298 (cal/mol*K) = -7.32
G298 (kcal/mol) = -56.89

! Template reaction: Disproportionation ! Flux pairs: CHF2(82), CH2F2(41); S(220), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing CHF2(82)+S(220)=CH2F2(41)+CF3CCH(84) 2.000000e+12 0.000 0.914

32348.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.6	+7.6	+7.6

Arrhenius(A=(4e+07,'m^3/(mol*s)'), n=-1.39711e-08, Ea=(0.775656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -59.62
S298 (cal/mol*K) = -7.87
G298 (kcal/mol) = -57.28

! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CHF2(82), CH2F2(41); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 2.0 CHF2(82)+S(127)=CH2F2(41)+CF3CCH(84) 4.000000e+13 -0.000 0.185

32352.

⇔

PDepNetwork #2088

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-40.3	-17.0	-9.7	-6.3
log₁₀(k(10 bar)/[mole,m,s])	-40.0	-16.5	-9.0	-5.5

Chebyshev(coeffs=[[-37.7531,1.04958,-0.267541,0.0111885],[33.9472,0.554962,0.0686374,-0.0532632],[-0.379876,0.166123,0.0670689,-0.00234739],[-0.217435,0.0493222,0.0286921,0.0071388],[-0.108449,0.00839093,0.00928048,0.00508678],[-0.050534,-0.00176095,0.00165339,0.00216546]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 101.14
S298 (cal/mol*K) = 29.69
G298 (kcal/mol) = 92.29

! PDep reaction: PDepNetwork #2088 ! Flux pairs: CH2F2(41), H(8); CH2F2(41), CHF2(82); CH2F2(41)(+M)=H(8)+CHF2(82)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.775e+01 1.050e+00 -2.675e-01 1.119e-02 / CHEB/ 3.395e+01 5.550e-01 6.864e-02 -5.326e-02 / CHEB/ -3.799e-01 1.661e-01 6.707e-02 -2.347e-03 / CHEB/ -2.174e-01 4.932e-02 2.869e-02 7.139e-03 / CHEB/ -1.084e-01 8.391e-03 9.280e-03 5.087e-03 / CHEB/ -5.053e-02 -1.761e-03 1.653e-03 2.165e-03 /

32355.

⇔

PDepNetwork #2083

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-19.3	-3.8	+0.9	+3.1
log₁₀(k(10 bar)/[mole,m,s])	-19.5	-3.3	+1.7	+3.9

Chebyshev(coeffs=[[-17.8792,0.350987,-0.331141,-0.0263558],[22.7522,1.32312,0.164269,-0.00837812],[-0.363598,0.302815,0.0914379,0.00618466],[-0.206377,-0.0126449,0.0246242,0.00111307],[-0.0807355,-0.0482787,0.000809402,0.00335809],[-0.0377696,-0.0252494,-0.00245131,0.00416163]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 70.05
S298 (cal/mol*K) = 43.79
G298 (kcal/mol) = 57.00

! PDep reaction: PDepNetwork #2083 ! Flux pairs: S(6456), CF3(45); S(6456), C3H3(5625); S(6456)(+M)=CF3(45)+C3H3(5625)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.788e+01 3.510e-01 -3.311e-01 -2.636e-02 / CHEB/ 2.275e+01 1.323e+00 1.643e-01 -8.378e-03 / CHEB/ -3.636e-01 3.028e-01 9.144e-02 6.185e-03 / CHEB/ -2.064e-01 -1.264e-02 2.462e-02 1.113e-03 / CHEB/ -8.074e-02 -4.828e-02 8.094e-04 3.358e-03 / CHEB/ -3.777e-02 -2.525e-02 -2.451e-03 4.162e-03 /

32376.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.5	+7.5

Arrhenius(A=(3e+07,'m^3/(mol*s)'), n=-8.7362e-10, Ea=(0.658332,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -59.05
S298 (cal/mol*K) = -15.64
G298 (kcal/mol) = -54.39

! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CHF2(82), CH2F2(41); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+S(140)=CH2F2(41)+2-BTP(1) 3.000000e+13 -0.000 0.157

32422.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+7.0	+7.3	+7.5

H298 (kcal/mol) = -65.10
S298 (cal/mol*K) = -7.93
G298 (kcal/mol) = -62.73

! Template reaction: Disproportionation ! Flux pairs: CHF2(82), CH2F2(41); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+C2H5(32)=CH2F2(41)+C2H4(30) 1.668729e+08 1.589 0.000

32427.

⇔

CO_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 14 HCO + CHF2 <=> CO + CH2F2 in CO_Disproportionation/training This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_5BrClFNO->F_N-2F1sH->F1s_Ext-4BrCClHINOPSSi-R_N-6R!H->Cl] family: CO_Disproportionation""")

H298 (kcal/mol) = -85.45
S298 (cal/mol*K) = -8.67
G298 (kcal/mol) = -82.87

! Template reaction: CO_Disproportionation ! Flux pairs: HCO(17), CO(15); CHF2(82), CH2F2(41); ! Matched reaction 14 HCO + CHF2 <=> CO + CH2F2 in CO_Disproportionation/training ! This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_5BrClFNO->F_N-2F1sH->F1s_Ext-4BrCClHINOPSSi- ! R_N-6R!H->Cl] ! family: CO_Disproportionation CHF2(82)+HCO(17)=CO(15)+CH2F2(41) 9.000000e+13 0.000 0.000

23060.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.7	+8.6	+8.6	+8.6

H298 (kcal/mol) = -86.58
S298 (cal/mol*K) = -52.52
G298 (kcal/mol) = -70.93

! Template reaction: R_Recombination ! Flux pairs: CH2Br(453), S(6728); S(410), S(6728); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R_Ext-1C-R ! Ea raised from -1.1 to 0.0 kJ/mol. CH2Br(453)+S(410)=S(6728) 9.139920e+14 -0.109 0.000

25876.

⇔

PDepNetwork #1516

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-7.1	-0.8	+1.3	+2.4
log₁₀(k(10 bar)/[mole,m,s])	-7.1	-0.8	+1.3	+2.3

Chebyshev(coeffs=[[-0.333081,-0.108718,-0.0682477,-0.0313615],[9.36424,0.123588,0.0750842,0.0321083],[-0.0671096,-0.0235708,-0.0119534,-0.00279642],[-0.00296531,0.000124888,-0.000689893,-0.0010149],[0.000825584,0.00646244,0.00414363,0.00196985],[-0.00228221,0.00141643,0.00111442,0.00073055]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -20.12
S298 (cal/mol*K) = -35.70
G298 (kcal/mol) = -9.48

! PDep reaction: PDepNetwork #1516 ! Flux pairs: O2(4), S(588); S(5016), S(588); O2(4)+S(5016)(+M)=S(588)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.331e-01 -1.087e-01 -6.825e-02 -3.136e-02 / CHEB/ 9.364e+00 1.236e-01 7.508e-02 3.211e-02 / CHEB/ -6.711e-02 -2.357e-02 -1.195e-02 -2.796e-03 / CHEB/ -2.965e-03 1.249e-04 -6.899e-04 -1.015e-03 / CHEB/ 8.256e-04 6.462e-03 4.144e-03 1.970e-03 / CHEB/ -2.282e-03 1.416e-03 1.114e-03 7.305e-04 / DUPLICATE

25938.

⇔

PDepNetwork #1515

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.8	+4.2	+3.7	+3.3
log₁₀(k(10 bar)/[mole,m,s])	+5.0	+4.9	+4.6	+4.2

Chebyshev(coeffs=[[10.2342,0.94246,-0.115374,0.00304447],[-0.720935,0.950307,0.0224278,-0.0248829],[-0.393709,0.163834,0.0713184,0.00439839],[-0.127187,-0.0303202,0.0183404,0.0103403],[-0.0640036,-0.0181787,-0.000536828,0.00284224],[-0.0469528,-0.00603654,0.000830072,0.000789955]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -20.12
S298 (cal/mol*K) = -35.70
G298 (kcal/mol) = -9.48

! PDep reaction: PDepNetwork #1515 ! Flux pairs: O2(4), S(588); S(5016), S(588); O2(4)+S(5016)(+M)=S(588)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.023e+01 9.425e-01 -1.154e-01 3.044e-03 / CHEB/ -7.209e-01 9.503e-01 2.243e-02 -2.488e-02 / CHEB/ -3.937e-01 1.638e-01 7.132e-02 4.398e-03 / CHEB/ -1.272e-01 -3.032e-02 1.834e-02 1.034e-02 / CHEB/ -6.400e-02 -1.818e-02 -5.368e-04 2.842e-03 / CHEB/ -4.695e-02 -6.037e-03 8.301e-04 7.900e-04 / DUPLICATE

32727.

⇔

PDepNetwork #2096

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.1	+5.8	+5.5	+4.6
log₁₀(k(10 bar)/[mole,m,s])	+2.4	+5.6	+5.8	+5.4

Chebyshev(coeffs=[[2.38928,-0.498524,-0.19785,0.0354246],[3.51775,1.61084,0.0866022,-0.0331419],[-1.05129,0.583929,0.148736,0.0130655],[-0.535034,0.202666,0.0703914,0.0225417],[-0.220981,0.111444,0.0283293,0.00996929],[-0.111653,0.0620285,0.0211755,0.00513572]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -9.81
S298 (cal/mol*K) = -2.85
G298 (kcal/mol) = -8.96

! PDep reaction: PDepNetwork #2096 ! Flux pairs: S(588), S(7372); S(588)(+M)=S(7372)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.389e+00 -4.985e-01 -1.978e-01 3.542e-02 / CHEB/ 3.518e+00 1.611e+00 8.660e-02 -3.314e-02 / CHEB/ -1.051e+00 5.839e-01 1.487e-01 1.307e-02 / CHEB/ -5.350e-01 2.027e-01 7.039e-02 2.254e-02 / CHEB/ -2.210e-01 1.114e-01 2.833e-02 9.969e-03 / CHEB/ -1.117e-01 6.203e-02 2.118e-02 5.136e-03 /

32730.

⇔

PDepNetwork #2096

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.8	+6.3	+6.1	+5.4
log₁₀(k(10 bar)/[mole,m,s])	+3.9	+6.9	+7.1	+6.7

Chebyshev(coeffs=[[3.27073,1.05383,-0.162746,0.00636846],[3.08439,1.17848,0.00867674,-0.0486944],[-0.905028,0.509428,0.0527838,0.000816433],[-0.495467,0.193076,0.0262847,0.0076171],[-0.267543,0.0810254,0.0111119,-0.00214965],[-0.148303,0.0356799,0.00796747,-0.00320818]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -9.32
S298 (cal/mol*K) = -6.50
G298 (kcal/mol) = -7.39

! PDep reaction: PDepNetwork #2096 ! Flux pairs: S(588), S(7538); S(588)(+M)=S(7538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.271e+00 1.054e+00 -1.627e-01 6.368e-03 / CHEB/ 3.084e+00 1.178e+00 8.677e-03 -4.869e-02 / CHEB/ -9.050e-01 5.094e-01 5.278e-02 8.164e-04 / CHEB/ -4.955e-01 1.931e-01 2.628e-02 7.617e-03 / CHEB/ -2.675e-01 8.103e-02 1.111e-02 -2.150e-03 / CHEB/ -1.483e-01 3.568e-02 7.967e-03 -3.208e-03 /

32673.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+7.0	+7.3	+7.5

H298 (kcal/mol) = -80.15
S298 (cal/mol*K) = -5.98
G298 (kcal/mol) = -78.36

! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH2O(20); CHF2(82), CH2F2(41); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+CH3O(27)=CH2F2(41)+CH2O(20) 1.668729e+08 1.589 0.000

33107.

⇔

PDepNetwork #2099

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-16.1	-9.0	-6.2	-4.7
log₁₀(k(10 bar)/[mole,m,s])	-15.2	-8.1	-5.3	-3.8

Chebyshev(coeffs=[[-9.16014,1.76624,-0.133745,-0.0515718],[10.8613,0.208988,0.108316,0.0321126],[0.205469,-0.0484033,-0.0179634,0.0010599],[0.241114,0.033354,0.0163154,0.00413273],[0.0638487,0.0303049,0.0174774,0.00650842],[-0.0329727,-0.00277736,-0.000619719,0.000685242]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 0.63
S298 (cal/mol*K) = -33.40
G298 (kcal/mol) = 10.58

! PDep reaction: PDepNetwork #2099 ! Flux pairs: OH(2), S(564); S(161), S(564); OH(2)+S(161)(+M)=S(564)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.160e+00 1.766e+00 -1.337e-01 -5.157e-02 / CHEB/ 1.086e+01 2.090e-01 1.083e-01 3.211e-02 / CHEB/ 2.055e-01 -4.840e-02 -1.796e-02 1.060e-03 / CHEB/ 2.411e-01 3.335e-02 1.632e-02 4.133e-03 / CHEB/ 6.385e-02 3.030e-02 1.748e-02 6.508e-03 / CHEB/ -3.297e-02 -2.777e-03 -6.197e-04 6.852e-04 /

33109.

⇔

PDepNetwork #2099

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-24.4	-7.1	-1.5	+1.2
log₁₀(k(10 bar)/[mole,m,s])	-24.4	-7.1	-1.5	+1.2

Chebyshev(coeffs=[[-16.0994,-0.0122066,-0.00839429,-0.00456768],[25.0996,-0.0135034,-0.00925247,-0.00500367],[-0.0505055,-0.00220741,-0.00150753,-0.000810666],[-0.0815187,0.00546174,0.00373416,0.00201183],[-0.050779,0.00605333,0.00412414,0.00220855],[-0.0289191,0.00251944,0.00170482,0.000902138]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 76.83
S298 (cal/mol*K) = 18.58
G298 (kcal/mol) = 71.29

! PDep reaction: PDepNetwork #2099 ! Flux pairs: S(161), S(164); OH(2), HO2(13); OH(2)+S(161)(+M)=HO2(13)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.610e+01 -1.221e-02 -8.394e-03 -4.568e-03 / CHEB/ 2.510e+01 -1.350e-02 -9.252e-03 -5.004e-03 / CHEB/ -5.051e-02 -2.207e-03 -1.508e-03 -8.107e-04 / CHEB/ -8.152e-02 5.462e-03 3.734e-03 2.012e-03 / CHEB/ -5.078e-02 6.053e-03 4.124e-03 2.209e-03 / CHEB/ -2.892e-02 2.519e-03 1.705e-03 9.021e-04 / DUPLICATE

33110.

⇔

PDepNetwork #2099

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-13.6	-4.9	-1.7	-0.0
log₁₀(k(10 bar)/[mole,m,s])	-13.7	-5.0	-1.8	-0.1

Chebyshev(coeffs=[[-6.26493,-0.152853,-0.0921422,-0.0395768],[12.7476,0.140701,0.0779973,0.0275031],[0.344624,-0.0516219,-0.0253092,-0.00590012],[0.113236,0.0296448,0.0156986,0.00495724],[0.0293933,0.0206484,0.0133798,0.00637907],[-0.00294944,-0.0017145,-0.000607439,0.000181106]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 27.76
S298 (cal/mol*K) = 14.02
G298 (kcal/mol) = 23.58

! PDep reaction: PDepNetwork #2099 ! Flux pairs: S(161), S(140); OH(2), O2(4); OH(2)+S(161)(+M)=O2(4)+S(140)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.265e+00 -1.529e-01 -9.214e-02 -3.958e-02 / CHEB/ 1.275e+01 1.407e-01 7.800e-02 2.750e-02 / CHEB/ 3.446e-01 -5.162e-02 -2.531e-02 -5.900e-03 / CHEB/ 1.132e-01 2.964e-02 1.570e-02 4.957e-03 / CHEB/ 2.939e-02 2.065e-02 1.338e-02 6.379e-03 / CHEB/ -2.949e-03 -1.714e-03 -6.074e-04 1.811e-04 /

33111.

⇔

PDepNetwork #2099

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-27.1	-13.3	-8.2	-5.5
log₁₀(k(10 bar)/[mole,m,s])	-27.1	-13.3	-8.2	-5.5

Chebyshev(coeffs=[[-18.6393,-0.0209344,-0.0143762,-0.00780446],[19.8947,-0.00799023,-0.00536215,-0.00279602],[0.729575,-0.000794165,-0.000569464,-0.000331236],[0.201464,0.00957605,0.00647533,0.0034227],[0.0551184,0.00794791,0.00536059,0.00282062],[0.0047237,0.00188355,0.00126778,0.000664608]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 18.62
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = 18.14

! PDep reaction: PDepNetwork #2099 ! Flux pairs: S(161), S(162); OH(2), HBR(92); OH(2)+S(161)(+M)=HBR(92)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.864e+01 -2.093e-02 -1.438e-02 -7.804e-03 / CHEB/ 1.989e+01 -7.990e-03 -5.362e-03 -2.796e-03 / CHEB/ 7.296e-01 -7.942e-04 -5.695e-04 -3.312e-04 / CHEB/ 2.015e-01 9.576e-03 6.475e-03 3.423e-03 / CHEB/ 5.512e-02 7.948e-03 5.361e-03 2.821e-03 / CHEB/ 4.724e-03 1.884e-03 1.268e-03 6.646e-04 /

33199.

⇔

PDepNetwork #2100

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-16.4	-3.6	+0.7	+2.8
log₁₀(k(10 bar)/[mole,m,s])	-16.5	-3.7	+0.6	+2.7

Chebyshev(coeffs=[[-8.85376,-0.21054,-0.128209,-0.0552033],[18.846,0.0864127,0.0492092,0.0178595],[-0.0038963,0.0243016,0.0161041,0.00812703],[0.00323519,0.0546736,0.0304336,0.0104019],[-0.00620631,0.0254234,0.0148554,0.00579426],[-0.0172072,-0.00584165,-0.00240455,7.45019e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = 10.30
G298 (kcal/mol) = 54.60

! PDep reaction: PDepNetwork #2100 ! Flux pairs: S(161), S(200); OH(2), OH(2); OH(2)+S(161)(+M)=OH(2)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.854e+00 -2.105e-01 -1.282e-01 -5.520e-02 / CHEB/ 1.885e+01 8.641e-02 4.921e-02 1.786e-02 / CHEB/ -3.896e-03 2.430e-02 1.610e-02 8.127e-03 / CHEB/ 3.235e-03 5.467e-02 3.043e-02 1.040e-02 / CHEB/ -6.206e-03 2.542e-02 1.486e-02 5.794e-03 / CHEB/ -1.721e-02 -5.842e-03 -2.405e-03 7.450e-05 /

33200.

⇔

PDepNetwork #2100

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-22.9	-6.3	-0.9	+1.6
log₁₀(k(10 bar)/[mole,m,s])	-23.0	-6.4	-1.0	+1.6

Chebyshev(coeffs=[[-14.9021,-0.130537,-0.0842246,-0.0408372],[24.2974,0.0335704,0.0212434,0.00988787],[-0.179832,0.0144524,0.00940488,0.00463447],[-0.0783162,0.0424956,0.0256997,0.0108455],[-0.0386713,0.0218356,0.013388,0.00583448],[-0.028135,-0.00268265,-0.00128802,-0.000207447]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 76.83
S298 (cal/mol*K) = 18.58
G298 (kcal/mol) = 71.29

! PDep reaction: PDepNetwork #2100 ! Flux pairs: S(161), S(164); OH(2), HO2(13); OH(2)+S(161)(+M)=HO2(13)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.490e+01 -1.305e-01 -8.422e-02 -4.084e-02 / CHEB/ 2.430e+01 3.357e-02 2.124e-02 9.888e-03 / CHEB/ -1.798e-01 1.445e-02 9.405e-03 4.634e-03 / CHEB/ -7.832e-02 4.250e-02 2.570e-02 1.085e-02 / CHEB/ -3.867e-02 2.184e-02 1.339e-02 5.834e-03 / CHEB/ -2.814e-02 -2.683e-03 -1.288e-03 -2.074e-04 / DUPLICATE

33272.

⇔

CO_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

H298 (kcal/mol) = -92.33
S298 (cal/mol*K) = -6.95
G298 (kcal/mol) = -90.26

! Template reaction: CO_Disproportionation ! Flux pairs: CF2O2(502), S(1490); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C CF2O2(502)+HCO(17)=CO(15)+S(1490) 2.000000e+12 -0.000 0.000

33444.

⇔

PDepNetwork #1721

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-18.8	-5.3	-0.8	+1.4
log₁₀(k(10 bar)/[mole,m,s])	-18.8	-5.3	-0.8	+1.4

Chebyshev(coeffs=[[-10.9383,-0.00324887,-0.00225634,-0.00124817],[19.6955,-0.00261051,-0.00181052,-0.000999276],[0.034923,-0.000439716,-0.000304639,-0.00016784],[-0.00119355,0.000926521,0.000642485,0.000354512],[-0.00410103,0.000944939,0.000654674,0.000360702],[-0.00295486,0.000339156,0.000234631,0.000128959]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 48.79
S298 (cal/mol*K) = 3.13
G298 (kcal/mol) = 47.86

! PDep reaction: PDepNetwork #1721 ! Flux pairs: CH2CF2(57), S(125); BR(90), F(37); BR(90)+CH2CF2(57)(+M)=F(37)+S(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.094e+01 -3.249e-03 -2.256e-03 -1.248e-03 / CHEB/ 1.970e+01 -2.611e-03 -1.811e-03 -9.993e-04 / CHEB/ 3.492e-02 -4.397e-04 -3.046e-04 -1.678e-04 / CHEB/ -1.194e-03 9.265e-04 6.425e-04 3.545e-04 / CHEB/ -4.101e-03 9.449e-04 6.547e-04 3.607e-04 / CHEB/ -2.955e-03 3.392e-04 2.346e-04 1.290e-04 /

282.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.2	+6.9	+7.1	+6.9
log₁₀(k(10 bar)/[mole,m,s])	+6.2	+6.9	+7.2	+7.4

Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 5.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = -40.58
S298 (cal/mol*K) = -21.25
G298 (kcal/mol) = -34.25

! Library reaction: halogens_pdep ! Flux pairs: H(8), C2H3F2(65); CH2CF2(57), C2H3F2(65); H(8)+CH2CF2(57)(+M)=C2H3F2(65)(+M) 4.200e+08 1.500 0.990 H2O(5)/5.00/ CO(15)/2.00/ H2(10)/2.00/ LOW/ 3.190e+27 -2.800 -0.054 /

11396.

⇔

PDepNetwork #183

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.7	+6.4	+5.8	+5.3
log₁₀(k(10 bar)/[mole,m,s])	+6.7	+6.6	+6.3	+6.0

Chebyshev(coeffs=[[12.2662,0.528891,-0.127971,0.0207043],[-0.769873,0.671105,-0.0757777,-0.0198448],[-0.405321,0.302362,0.0187826,-0.0209361],[-0.185834,0.0959239,0.0319466,-0.00573776],[-0.0707854,0.0131866,0.0177535,0.00216735],[-0.0185805,-0.0101686,0.00541764,0.00289676]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -60.82
S298 (cal/mol*K) = -34.47
G298 (kcal/mol) = -50.55

! PDep reaction: PDepNetwork #183 ! Flux pairs: CF2(43), C2H3F2(65); CH3(19), C2H3F2(65); CF2(43)+CH3(19)(+M)=C2H3F2(65)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.227e+01 5.289e-01 -1.280e-01 2.070e-02 / CHEB/ -7.699e-01 6.711e-01 -7.578e-02 -1.984e-02 / CHEB/ -4.053e-01 3.024e-01 1.878e-02 -2.094e-02 / CHEB/ -1.858e-01 9.592e-02 3.195e-02 -5.738e-03 / CHEB/ -7.079e-02 1.319e-02 1.775e-02 2.167e-03 / CHEB/ -1.858e-02 -1.017e-02 5.418e-03 2.897e-03 /

27728.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.3	+6.1	+6.0

H298 (kcal/mol) = -70.16
S298 (cal/mol*K) = -8.32
G298 (kcal/mol) = -67.68

! Template reaction: Disproportionation ! Flux pairs: S(130), CH2CF2(57); C2H3F2(65), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 3.0 C2H3F2(65)+S(130)=CH2CF2(57)+2-BTP(1) 3.240000e+14 -0.750 0.000

27738.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+5.8	+5.7	+5.6

Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 157 C2H3F2 + CH3-2 <=> C2H2F2 + CH4 in Disproportionation/training This reaction matched rate rule [Root_4R->C_2R!H->C_Ext-2C-R_Sp-2C-1R!H_Ext-2C-R] family: Disproportionation""")

H298 (kcal/mol) = -64.39
S298 (cal/mol*K) = -8.06
G298 (kcal/mol) = -61.99

! Template reaction: Disproportionation ! Flux pairs: CH3(19), CH4(3); C2H3F2(65), CH2CF2(57); ! Matched reaction 157 C2H3F2 + CH3-2 <=> C2H2F2 + CH4 in Disproportionation/training ! This reaction matched rate rule [Root_4R->C_2R!H->C_Ext-2C-R_Sp-2C-1R!H_Ext-2C-R] ! family: Disproportionation CH3(19)+C2H3F2(65)=CH4(3)+CH2CF2(57) 1.950000e+13 -0.500 0.000

27746.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+7.2	+7.4	+7.5

Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 149 C2H3F2 + HO <=> C2H2F2 + H2O in Disproportionation/training This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_5R!H->F_Ext-2R!H-R] family: Disproportionation""")

H298 (kcal/mol) = -78.18
S298 (cal/mol*K) = -5.04
G298 (kcal/mol) = -76.68

! Template reaction: Disproportionation ! Flux pairs: OH(2), H2O(5); C2H3F2(65), CH2CF2(57); ! Matched reaction 149 C2H3F2 + HO <=> C2H2F2 + H2O in Disproportionation/training ! This reaction matched rate rule ! [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_5R!H->F_Ext-2R!H-R] ! family: Disproportionation OH(2)+C2H3F2(65)=H2O(5)+CH2CF2(57) 6.600000e+13 0.000 3.000

27748.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.1	+6.4	+6.9	+7.1

Arrhenius(A=(370377,'m^3/(mol*s)'), n=0.637833, Ea=(20.7628,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.04646443070779681, var=0.35179651879216745, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -46.82
S298 (cal/mol*K) = -0.51
G298 (kcal/mol) = -46.67

! Template reaction: Disproportionation ! Flux pairs: BR(90), HBR(92); C2H3F2(65), CH2CF2(57); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN ! Multiplied by reaction path degeneracy 3.0 BR(90)+C2H3F2(65)=HBR(92)+CH2CF2(57) 3.703770e+11 0.638 4.962

27819.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -59.59
S298 (cal/mol*K) = -10.76
G298 (kcal/mol) = -56.38

! Template reaction: Disproportionation ! Flux pairs: CH2Br(453), CBr(461); C2H3F2(65), CH2CF2(57); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 CH2Br(453)+C2H3F2(65)=CBr(461)+CH2CF2(57) 9.999990e+11 0.000 0.000

27823.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 192 H + C2H3F2 <=> C2H2F2 + H2 in Disproportionation/training This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_N-4BrHO->O_Ext-2R!H-R] family: Disproportionation""")

H298 (kcal/mol) = -63.62
S298 (cal/mol*K) = -2.35
G298 (kcal/mol) = -62.92

! Template reaction: Disproportionation ! Flux pairs: H(8), H2(10); C2H3F2(65), CH2CF2(57); ! Matched reaction 192 H + C2H3F2 <=> C2H2F2 + H2 in Disproportionation/training ! This reaction matched rate rule ! [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_N-4BrHO->O_Ext-2R!H-R] ! family: Disproportionation H(8)+C2H3F2(65)=H2(10)+CH2CF2(57) 2.000000e+12 0.000 0.000

27825.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 196 F + C2H3F2 <=> C2H2F2 + FH in Disproportionation/training This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_Ext-2R!H-R] family: Disproportionation""")

H298 (kcal/mol) = -95.53
S298 (cal/mol*K) = -2.57
G298 (kcal/mol) = -94.76

! Template reaction: Disproportionation ! Flux pairs: F(37), HF(38); C2H3F2(65), CH2CF2(57); ! Matched reaction 196 F + C2H3F2 <=> C2H2F2 + FH in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_Ext-2R!H-R] ! family: Disproportionation F(37)+C2H3F2(65)=HF(38)+CH2CF2(57) 2.000000e+13 0.000 0.000

28874.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

H298 (kcal/mol) = -65.24
S298 (cal/mol*K) = -7.38
G298 (kcal/mol) = -63.04

! Template reaction: Disproportionation ! Flux pairs: CF3(45), CHF3(42); C2H3F2(65), CH2CF2(57); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 3.0 CF3(45)+C2H3F2(65)=CHF3(42)+CH2CF2(57) 3.000000e+13 -0.000 0.000

28927.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -60.17
S298 (cal/mol*K) = -9.46
G298 (kcal/mol) = -57.35

! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H6(31); C2H3F2(65), CH2CF2(57); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 C2H3F2(65)+C2H5(32)=CH2CF2(57)+C2H6(31) 9.999990e+11 0.000 0.000

28935.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+5.9	+5.9	+5.9

Arrhenius(A=(999999,'m^3/(mol*s)'), n=4.30577e-10, Ea=(2.11307,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -47.72
S298 (cal/mol*K) = -7.49
G298 (kcal/mol) = -45.49

! Template reaction: Disproportionation ! Flux pairs: HCO(17), CH2CF2(57); C2H3F2(65), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 HCO(17)+C2H3F2(65)=CH2O(20)+CH2CF2(57) 9.999990e+11 0.000 0.505

29426.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.1	+6.4	+5.9	+5.6

Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 137 C2H3F2 + O2 <=> C2H2F2 + HO2 in Disproportionation/training This reaction matched rate rule [Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-2R!H-R_N-6R!H->C_6BrClFINOPSSi->F_Ext-2R!H-R] family: Disproportionation""")

H298 (kcal/mol) = -8.58
S298 (cal/mol*K) = -0.44
G298 (kcal/mol) = -8.45

! Template reaction: Disproportionation ! Flux pairs: O2(4), HO2(13); C2H3F2(65), CH2CF2(57); ! Matched reaction 137 C2H3F2 + O2 <=> C2H2F2 + HO2 in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-2R!H-R_N-6R!H->C_6BrClFINOPSSi->F_Ext-2R!H-R] ! family: Disproportionation O2(4)+C2H3F2(65)=HO2(13)+CH2CF2(57) 5.400000e+10 0.000 -7.800

29434.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.9	+7.2	+7.5

H298 (kcal/mol) = -57.65
S298 (cal/mol*K) = -5.00
G298 (kcal/mol) = -56.16

! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); C2H3F2(65), CH2CF2(57); ! Estimated from node Root_Ext-4R-R ! Multiplied by reaction path degeneracy 3.0 C2H3F2(65)+S(164)=CH2CF2(57)+S(140) 4.636680e+07 1.757 0.000

29532.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.2	+6.1

Arrhenius(A=(2.03887e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(10.8842,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -51.43
S298 (cal/mol*K) = -7.81
G298 (kcal/mol) = -49.11

! Template reaction: Disproportionation ! Flux pairs: C3H3(5625), CH2CF2(57); C2H3F2(65), C#CC(4416); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 C2H3F2(65)+C3H3(5625)=CH2CF2(57)+C#CC(4416) 2.038869e+18 -1.804 2.601

33711.

⇔

PDepNetwork #2122

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.7	+5.3	+5.4	+5.5
log₁₀(k(10 bar)/[mole,m,s])	+3.9	+5.1	+5.4	+5.5

Chebyshev(coeffs=[[10.6398,-1.00452,-0.115707,0.00609656],[0.931426,1.02793,0.0354446,-0.0269782],[0.0489911,0.128231,0.0920328,0.00602416],[-0.0192974,-0.110234,0.0120497,0.0153768],[0.0152815,-0.0650419,-0.0217578,0.00186619],[0.0231188,-0.00576049,-0.0125031,-0.00420592]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -8.58
S298 (cal/mol*K) = -0.44
G298 (kcal/mol) = -8.45

! PDep reaction: PDepNetwork #2122 ! Flux pairs: C2H3F2(65), CH2CF2(57); O2(4), HO2(13); O2(4)+C2H3F2(65)(+M)=HO2(13)+CH2CF2(57)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.064e+01 -1.005e+00 -1.157e-01 6.097e-03 / CHEB/ 9.314e-01 1.028e+00 3.544e-02 -2.698e-02 / CHEB/ 4.899e-02 1.282e-01 9.203e-02 6.024e-03 / CHEB/ -1.930e-02 -1.102e-01 1.205e-02 1.538e-02 / CHEB/ 1.528e-02 -6.504e-02 -2.176e-02 1.866e-03 / CHEB/ 2.312e-02 -5.760e-03 -1.250e-02 -4.206e-03 /

30767.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 194 O + C2H3F2 <=> C2H2F2 + HO-2 in Disproportionation/training This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_Sp-2R!H-1CN_1CN->C_Ext-2R!H-R_Ext-2R!H-R] family: Disproportionation""")

H298 (kcal/mol) = -62.22
S298 (cal/mol*K) = -0.70
G298 (kcal/mol) = -62.01

! Template reaction: Disproportionation ! Flux pairs: O(9), OH(2); C2H3F2(65), CH2CF2(57); ! Matched reaction 194 O + C2H3F2 <=> C2H2F2 + HO-2 in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_Sp-2R!H-1CN_1CN->C_Ext-2R!H-R_Ext-2R!H-R] ! family: Disproportionation O(9)+C2H3F2(65)=OH(2)+CH2CF2(57) 3.000000e+13 0.000 0.000

32712.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

H298 (kcal/mol) = -60.56
S298 (cal/mol*K) = -8.44
G298 (kcal/mol) = -58.04

! Template reaction: Disproportionation ! Flux pairs: CHF2(82), CH2F2(41); C2H3F2(65), CH2CF2(57); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+C2H3F2(65)=CH2F2(41)+CH2CF2(57) 3.000000e+13 -0.000 0.000

7318.

⇔

PDepNetwork #442

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.8	+5.1	+4.5	+4.0
log₁₀(k(10 bar)/[mole,m,s])	+5.9	+5.6	+5.2	+4.8

Chebyshev(coeffs=[[11.0629,0.819013,-0.168835,0.0144237],[-0.742152,0.6869,0.0103609,-0.0341611],[-0.513132,0.246132,0.0379564,-0.00917501],[-0.155822,0.042678,0.0209449,0.00171609],[-0.0260102,-0.0137813,0.00511451,0.0022447],[0.00766188,-0.0128325,-0.00112931,0.000608543]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -33.64
S298 (cal/mol*K) = -32.94
G298 (kcal/mol) = -23.82

! PDep reaction: PDepNetwork #442 ! Flux pairs: O2(4), S(1578); C2H5(32), S(1578); O2(4)+C2H5(32)(+M)=S(1578)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.106e+01 8.190e-01 -1.688e-01 1.442e-02 / CHEB/ -7.422e-01 6.869e-01 1.036e-02 -3.416e-02 / CHEB/ -5.131e-01 2.461e-01 3.796e-02 -9.175e-03 / CHEB/ -1.558e-01 4.268e-02 2.094e-02 1.716e-03 / CHEB/ -2.601e-02 -1.378e-02 5.115e-03 2.245e-03 / CHEB/ 7.662e-03 -1.283e-02 -1.129e-03 6.085e-04 /

7903.

⇔

PDepNetwork #480

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-0.5	+1.8	+2.3	+2.6
log₁₀(k(10 bar)/[mole,m,s])	-0.4	+2.1	+3.0	+3.3

Chebyshev(coeffs=[[5.63366,0.521529,-0.0599567,-0.00460293],[3.24989,0.791297,-0.0618563,-0.0124718],[-0.182863,0.369576,0.00391602,-0.00732541],[-0.0797597,0.0982059,0.0178672,-1.96585e-05],[2.82595e-06,-0.00102666,0.00804918,0.00181779],[0.0234303,-0.0161494,0.00085821,0.000538987]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -20.52
S298 (cal/mol*K) = -33.02
G298 (kcal/mol) = -10.68

! PDep reaction: PDepNetwork #480 ! Flux pairs: HO2(13), S(1578); C2H4(30), S(1578); HO2(13)+C2H4(30)(+M)=S(1578)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.634e+00 5.215e-01 -5.996e-02 -4.603e-03 / CHEB/ 3.250e+00 7.913e-01 -6.186e-02 -1.247e-02 / CHEB/ -1.829e-01 3.696e-01 3.916e-03 -7.325e-03 / CHEB/ -7.976e-02 9.821e-02 1.787e-02 -1.966e-05 / CHEB/ 2.826e-06 -1.027e-03 8.049e-03 1.818e-03 / CHEB/ 2.343e-02 -1.615e-02 8.582e-04 5.390e-04 /

33681.

⇔

PDepNetwork #1760

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-7.5	-3.8	-3.0	-2.9
log₁₀(k(10 bar)/[mole,m,s])	-6.5	-2.8	-2.0	-1.9

Chebyshev(coeffs=[[-1.35073,1.97075,-0.0201346,-0.0109756],[5.26838,0.0288414,0.0197873,0.010724],[-0.512024,-0.000816463,-0.000501315,-0.000217398],[-0.244729,-0.000305882,-0.000214425,-0.000120388],[-0.11024,-2.7933e-05,-1.99672e-05,-1.15671e-05],[-0.0453518,-5.36008e-05,-3.67873e-05,-1.99494e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -45.10
S298 (cal/mol*K) = -32.90
G298 (kcal/mol) = -35.30

! PDep reaction: PDepNetwork #1760 ! Flux pairs: O(9), S(160); S(161), S(160); O(9)+S(161)(+M)=S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.351e+00 1.971e+00 -2.013e-02 -1.098e-02 / CHEB/ 5.268e+00 2.884e-02 1.979e-02 1.072e-02 / CHEB/ -5.120e-01 -8.165e-04 -5.013e-04 -2.174e-04 / CHEB/ -2.447e-01 -3.059e-04 -2.144e-04 -1.204e-04 / CHEB/ -1.102e-01 -2.793e-05 -1.997e-05 -1.157e-05 / CHEB/ -4.535e-02 -5.360e-05 -3.679e-05 -1.995e-05 /

33683.

⇔

PDepNetwork #1760

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-19.3	-5.9	-1.2	+1.4
log₁₀(k(10 bar)/[mole,m,s])	-19.3	-5.9	-1.2	+1.4

Chebyshev(coeffs=[[-11.2095,-0.0082176,-0.00568714,-0.00312776],[19.5757,0.00832675,0.00575125,0.00315252],[0.372312,-0.000410237,-0.000273442,-0.000140779],[0.129527,-0.000308705,-0.000214573,-0.000118856],[0.0486628,-9.70066e-05,-6.77745e-05,-3.78613e-05],[0.0192022,-1.26055e-05,-8.90655e-06,-5.06633e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = 10.30
G298 (kcal/mol) = 54.60

! PDep reaction: PDepNetwork #1760 ! Flux pairs: S(161), S(200); O(9), O(9); O(9)+S(161)(+M)=O(9)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.121e+01 -8.218e-03 -5.687e-03 -3.128e-03 / CHEB/ 1.958e+01 8.327e-03 5.751e-03 3.153e-03 / CHEB/ 3.723e-01 -4.102e-04 -2.734e-04 -1.408e-04 / CHEB/ 1.295e-01 -3.087e-04 -2.146e-04 -1.189e-04 / CHEB/ 4.866e-02 -9.701e-05 -6.777e-05 -3.786e-05 / CHEB/ 1.920e-02 -1.261e-05 -8.907e-06 -5.066e-06 /

33686.

⇔

PDepNetwork #1760

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-4.2	+0.3	+1.8	+2.5
log₁₀(k(10 bar)/[mole,m,s])	-4.2	+0.3	+1.8	+2.5

Chebyshev(coeffs=[[2.38336,-0.0280125,-0.0192843,-0.0105121],[6.60085,0.0288462,0.0197979,0.0107365],[0.00758257,-0.00108351,-0.000686223,-0.000319175],[-0.0337305,-0.00043681,-0.000305545,-0.000170969],[-0.0177346,-0.00013646,-9.50631e-05,-5.28564e-05],[-0.00126623,-0.000149627,-0.000103349,-5.66518e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -102.52
S298 (cal/mol*K) = 9.97
G298 (kcal/mol) = -105.49

! PDep reaction: PDepNetwork #1760 ! Flux pairs: S(161), S(1307); O(9), CH2O(20); O(9)+S(161)(+M)=CH2O(20)+S(1307)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.383e+00 -2.801e-02 -1.928e-02 -1.051e-02 / CHEB/ 6.601e+00 2.885e-02 1.980e-02 1.074e-02 / CHEB/ 7.583e-03 -1.084e-03 -6.862e-04 -3.192e-04 / CHEB/ -3.373e-02 -4.368e-04 -3.055e-04 -1.710e-04 / CHEB/ -1.773e-02 -1.365e-04 -9.506e-05 -5.286e-05 / CHEB/ -1.266e-03 -1.496e-04 -1.033e-04 -5.665e-05 /

33710.

⇔

PDepNetwork #2122

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-30.0	-12.7	-6.7	-3.6
log₁₀(k(10 bar)/[mole,m,s])	-30.0	-12.7	-6.7	-3.6

Chebyshev(coeffs=[[-21.4526,-0.00911098,-0.00629763,-0.00345636],[25.2717,0.010417,0.00718527,0.00392964],[0.296046,-0.00174349,-0.00118835,-0.00063681],[0.0900674,-0.000655567,-0.00045894,-0.000257204],[0.0276353,-0.000187239,-0.000130872,-7.31627e-05],[0.00862851,1.54805e-05,1.05774e-05,5.69175e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 28.61
S298 (cal/mol*K) = 1.12
G298 (kcal/mol) = 28.28

! PDep reaction: PDepNetwork #2122 ! Flux pairs: C2H3F2(65), CH3O2(448); O2(4), CF2(43); O2(4)+C2H3F2(65)(+M)=CF2(43)+CH3O2(448)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.145e+01 -9.111e-03 -6.298e-03 -3.456e-03 / CHEB/ 2.527e+01 1.042e-02 7.185e-03 3.930e-03 / CHEB/ 2.960e-01 -1.743e-03 -1.188e-03 -6.368e-04 / CHEB/ 9.007e-02 -6.556e-04 -4.589e-04 -2.572e-04 / CHEB/ 2.764e-02 -1.872e-04 -1.309e-04 -7.316e-05 / CHEB/ 8.629e-03 1.548e-05 1.058e-05 5.692e-06 /

33712.

⇔

PDepNetwork #2122

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-21.2	-7.0	-2.2	+0.1
log₁₀(k(10 bar)/[mole,m,s])	-21.2	-7.0	-2.2	+0.1

Chebyshev(coeffs=[[-13.2854,-0.0150484,-0.0103525,-0.00563679],[20.8097,0.0172555,0.01183,0.00640357],[0.0533438,-0.00276778,-0.00185807,-0.000969345],[-0.0121212,-0.00112206,-0.000787343,-0.000442856],[-0.0120573,-0.000302609,-0.000212395,-0.000119549],[-0.00658145,3.91934e-05,2.66646e-05,1.42408e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 64.15
S298 (cal/mol*K) = 2.63
G298 (kcal/mol) = 63.36

! PDep reaction: PDepNetwork #2122 ! Flux pairs: C2H3F2(65), CF2O2(502); O2(4), CH3(19); O2(4)+C2H3F2(65)(+M)=CF2O2(502)+CH3(19)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.329e+01 -1.505e-02 -1.035e-02 -5.637e-03 / CHEB/ 2.081e+01 1.726e-02 1.183e-02 6.404e-03 / CHEB/ 5.334e-02 -2.768e-03 -1.858e-03 -9.693e-04 / CHEB/ -1.212e-02 -1.122e-03 -7.873e-04 -4.429e-04 / CHEB/ -1.206e-02 -3.026e-04 -2.124e-04 -1.195e-04 / CHEB/ -6.581e-03 3.919e-05 2.666e-05 1.424e-05 /

33729.

⇔

PDepNetwork #268

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+0.6	+3.8	+4.9	+5.5
log₁₀(k(10 bar)/[mole,m,s])	-0.0	+3.7	+4.9	+5.5

Chebyshev(coeffs=[[6.87582,-0.814159,-0.157635,0.00882105],[4.87295,0.907843,0.105763,-0.0356541],[0.150413,0.0188879,0.0877848,0.0198284],[0.0216216,-0.0966419,-0.0138168,0.0148807],[0.0184281,-0.0337321,-0.0244036,-0.0039849],[0.016181,0.00284527,-0.00607216,-0.00550485]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 6.79
S298 (cal/mol*K) = -7.97
G298 (kcal/mol) = 9.16

! PDep reaction: PDepNetwork #268 ! Flux pairs: C2H2(23), C#CC(4416); CH3(19), H(8); CH3(19)+C2H2(23)(+M)=H(8)+C#CC(4416)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.876e+00 -8.142e-01 -1.576e-01 8.821e-03 / CHEB/ 4.873e+00 9.078e-01 1.058e-01 -3.565e-02 / CHEB/ 1.504e-01 1.889e-02 8.778e-02 1.983e-02 / CHEB/ 2.162e-02 -9.664e-02 -1.382e-02 1.488e-02 / CHEB/ 1.843e-02 -3.373e-02 -2.440e-02 -3.985e-03 / CHEB/ 1.618e-02 2.845e-03 -6.072e-03 -5.505e-03 /

33792.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.7

Arrhenius(A=(6e+06,'m^3/(mol*s)'), n=-4.11946e-08, Ea=(1.11126,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-4C-R_Ext-2R!H-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-4C-R_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -62.86
S298 (cal/mol*K) = -11.10
G298 (kcal/mol) = -59.55

! Template reaction: Disproportionation ! Flux pairs: CHF2(82), CH2F2(41); S(463), S(1503); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-4C-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 CHF2(82)+S(463)=CH2F2(41)+S(1503) 6.000000e+12 -0.000 0.266

13248.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.2	+6.1	+6.0

Arrhenius(A=(2.03887e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(12.5248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -49.01
S298 (cal/mol*K) = -11.09
G298 (kcal/mol) = -45.70

! Template reaction: Disproportionation ! Flux pairs: S(441), S(2262); S(140), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 S(140)+S(441)=2-BTP(1)+S(2262) 2.038869e+18 -1.804 2.993

13261.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.8	+6.3	+6.8	+7.1

Arrhenius(A=(36935.4,'m^3/(mol*s)'), n=0.955553, Ea=(22.1257,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.5293449162486743, var=12.59810383383763, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_3BrHINO->O_N-4BrCFNO->N_N-5R!H->O_1CNO->C_Ext-5C-R',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_3BrHINO->O_N-4BrCFNO->N_N-5R!H->O_1CNO->C_Ext-5C-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -27.66
S298 (cal/mol*K) = -1.15
G298 (kcal/mol) = -27.32

! Template reaction: H_Abstraction ! Flux pairs: S(2262), S(441); OH(2), H2O(5); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_3BrHINO->O_N-4BrCFNO->N_N-5R!H->O_1CNO->C_Ext-5C-R ! Multiplied by reaction path degeneracy 3.0 OH(2)+S(2262)=H2O(5)+S(441) 3.693540e+10 0.956 5.288

13267.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+5.1	+5.4	+5.7

Arrhenius(A=(2.14707,'m^3/(mol*s)'), n=1.63173, Ea=(2.29294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-4C-R_5R!H->C_N-Sp-5C=4C_N-Sp-5C-4C_Ext-1O-R_N-6R!H->C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-4C-R_5R!H->C_N-Sp-5C=4C_N-Sp-5C-4C_Ext-1O-R_N-6R!H->C""")

H298 (kcal/mol) = -41.94
S298 (cal/mol*K) = -3.46
G298 (kcal/mol) = -40.91

! Template reaction: H_Abstraction ! Flux pairs: S(441), S(2262); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-4C-R_5R!H->C_N-Sp-5C=4C_N- ! Sp-5C-4C_Ext-1O-R_N-6R!H->C HO2(13)+S(441)=O2(4)+S(2262) 2.147070e+06 1.632 0.548

13286.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.4	+5.8	+6.0	+6.1

Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=4.76064e-09, Ea=(8.73082,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing""")

H298 (kcal/mol) = -49.04
S298 (cal/mol*K) = -2.78
G298 (kcal/mol) = -48.21

! Template reaction: Disproportionation ! Flux pairs: S(441), S(2262); S(220), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing S(220)+S(441)=CF3CCH(84)+S(2262) 2.000000e+12 0.000 2.087

13287.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.1	+6.0	+5.9

Arrhenius(A=(1.35925e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(12.1247,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -49.58
S298 (cal/mol*K) = -3.32
G298 (kcal/mol) = -48.59

! Template reaction: Disproportionation ! Flux pairs: S(441), S(2262); S(127), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 S(127)+S(441)=CF3CCH(84)+S(2262) 1.359246e+18 -1.804 2.898

13295.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+5.8	+5.5	+5.3

H298 (kcal/mol) = -3.70
S298 (cal/mol*K) = -3.39
G298 (kcal/mol) = -2.69

! Template reaction: H_Abstraction ! Flux pairs: S(441), S(2262); HBR(92), BR(90); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_N-4R!H->F_1BrCClHINOPSSi->Br_4BrCClNOS->C_Ext-4C-R HBR(92)+S(441)=BR(90)+S(2262) 3.499860e+16 -1.577 0.000

13301.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+4.9	+5.9	+6.6

Arrhenius(A=(5.53371e-11,'m^3/(mol*s)'), n=5.14459, Ea=(4.77527,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_N-Sp-7R!H=1C_8R!H->C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_N-Sp-7R!H=1C_8R!H->C Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -14.72
S298 (cal/mol*K) = -3.48
G298 (kcal/mol) = -13.68

! Template reaction: H_Abstraction ! Flux pairs: S(2262), S(441); CF3(45), CHF3(42); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_N- ! Sp-7R!H=1C_8R!H->C ! Multiplied by reaction path degeneracy 3.0 CF3(45)+S(2262)=CHF3(42)+S(441) 5.533710e-05 5.145 1.141

13314.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.1	+5.2	+6.0

Arrhenius(A=(2.86136e-08,'m^3/(mol*s)'), n=4.27486, Ea=(22.8996,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.03584305173903701, var=0.8619850533747437, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_N-4BrCFNO->Br_N-4CFNO-inRing_N-4CFNO->N_1CO->C_N-4CFO->F_Ext-4CO-R_N-5R!H->S_N-5BrCClFINOPSi->O_N-5CClFN->F_N-Sp-5CCCClClNNO=4CCCCClClNNOO_5CClN->C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_N-4BrCFNO->Br_N-4CFNO-inRing_N-4CFNO->N_1CO->C_N-4CFO->F_Ext-4CO-R_N-5R!H->S_N-5BrCClFINOPSi->O_N-5CClFN->F_N-Sp-5CCCClClNNO=4CCCCClClNNOO_5CClN->C Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -13.88
S298 (cal/mol*K) = -4.16
G298 (kcal/mol) = -12.64

! Template reaction: H_Abstraction ! Flux pairs: S(2262), S(441); CH3(19), CH4(3); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N- ! Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_N-4BrCFNO->Br_N-4CFNO-inRing_N-4CFNO->N_1CO->C_N-4CFO->F_Ext-4CO- ! R_N-5R!H->S_N-5BrCClFINOPSi->O_N-5CClFN->F_N-Sp-5CCCClClNNO=4CCCCClClNNOO_5CClN->C ! Multiplied by reaction path degeneracy 3.0 CH3(19)+S(2262)=CH4(3)+S(441) 2.861364e-02 4.275 5.473

13421.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.0	+5.2	+6.0

Arrhenius(A=(6.42714e-12,'m^3/(mol*s)'), n=5.32223, Ea=(14.8184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.14337055277749516, var=1.1229574355873662, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -9.07
S298 (cal/mol*K) = -6.87
G298 (kcal/mol) = -7.02

! Template reaction: H_Abstraction ! Flux pairs: S(2262), S(441); CH2Br(453), CBr(461); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C ! Multiplied by reaction path degeneracy 3.0 CH2Br(453)+S(2262)=CBr(461)+S(441) 6.427140e-06 5.322 3.542

13433.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.8	+7.8

Arrhenius(A=(7.23e+07,'m^3/(mol*s)'), n=1.69962e-08, Ea=(0.919444,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -70.11
S298 (cal/mol*K) = -1.43
G298 (kcal/mol) = -69.68

! Template reaction: Disproportionation ! Flux pairs: S(441), S(2262); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+S(441)=CH2O(20)+S(2262) 7.230000e+13 0.000 0.220

13442.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.7	+6.7

H298 (kcal/mol) = -55.06
S298 (cal/mol*K) = -3.38
G298 (kcal/mol) = -54.05

! Template reaction: Disproportionation ! Flux pairs: S(441), S(2262); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+S(441)=C2H4(30)+S(2262) 1.142259e+14 -0.413 0.000

13453.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.5	+6.5

Arrhenius(A=(4.82176e+06,'m^3/(mol*s)'), n=-0.0632647, Ea=(0.885443,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Sp-5CF-4C_Ext-5CF-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Sp-5CF-4C_Ext-5CF-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -52.82
S298 (cal/mol*K) = -6.55
G298 (kcal/mol) = -50.86

! Template reaction: Disproportionation ! Flux pairs: S(463), S(1503); S(441), S(2262); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Sp-5CF-4C_Ext-5CF-R ! Multiplied by reaction path degeneracy 2.0 S(441)+S(463)=S(2262)+S(1503) 4.821760e+12 -0.063 0.212

13503.

⇔

CO_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.7	+7.7	+7.7

Arrhenius(A=(6e+07,'m^3/(mol*s)'), n=-6.14542e-09, Ea=(2.05859,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_6R!H->C',), comment="""Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_6R!H->C""")

H298 (kcal/mol) = -75.42
S298 (cal/mol*K) = -4.13
G298 (kcal/mol) = -74.19

! Template reaction: CO_Disproportionation ! Flux pairs: S(441), S(2262); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_6R!H->C HCO(17)+S(441)=CO(15)+S(2262) 6.000000e+13 -0.000 0.492

13532.

⇔

PDepNetwork #804

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-24.4	-4.7	+1.7	+4.7
log₁₀(k(10 bar)/[mole,m,s])	-24.4	-4.7	+1.7	+4.9

Chebyshev(coeffs=[[-21.9367,0.117136,-0.030192,0.0018462],[28.6701,0.221959,-0.0558317,0.0028264],[-0.224348,0.18854,-0.0437464,0.000648439],[-0.143833,0.143026,-0.0280741,-0.00184034],[-0.0949532,0.0961842,-0.013331,-0.00363022],[-0.0586436,0.0566447,-0.00283956,-0.0041742]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 91.10
S298 (cal/mol*K) = 25.15
G298 (kcal/mol) = 83.61

! PDep reaction: PDepNetwork #804 ! Flux pairs: S(2262), H(8); S(2262), S(441); S(2262)(+M)=H(8)+S(441)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.194e+01 1.171e-01 -3.019e-02 1.846e-03 / CHEB/ 2.867e+01 2.220e-01 -5.583e-02 2.826e-03 / CHEB/ -2.243e-01 1.885e-01 -4.375e-02 6.484e-04 / CHEB/ -1.438e-01 1.430e-01 -2.807e-02 -1.840e-03 / CHEB/ -9.495e-02 9.618e-02 -1.333e-02 -3.630e-03 / CHEB/ -5.864e-02 5.664e-02 -2.840e-03 -4.174e-03 /

13567.

⇔

PDepNetwork #813

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-14.2	-4.8	-1.8	-0.4
log₁₀(k(10 bar)/[mole,m,s])	-14.2	-4.8	-1.8	-0.4

Chebyshev(coeffs=[[-6.97475,-0.00811736,-0.00561665,-0.00308796],[13.6024,0.00892579,0.00616506,0.00337939],[-0.0551569,-0.000756665,-0.000510549,-0.000268754],[-0.0599857,-9.82839e-05,-7.03968e-05,-4.08923e-05],[-0.0290148,-0.000119624,-8.29265e-05,-4.57356e-05],[-0.0132061,-4.14826e-05,-2.89617e-05,-1.61601e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 19.39
S298 (cal/mol*K) = 3.46
G298 (kcal/mol) = 18.36

! PDep reaction: PDepNetwork #813 ! Flux pairs: S(2262), S(441); O2(157), HO2(13); O2(157)+S(2262)(+M)=HO2(13)+S(441)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.975e+00 -8.117e-03 -5.617e-03 -3.088e-03 / CHEB/ 1.360e+01 8.926e-03 6.165e-03 3.379e-03 / CHEB/ -5.516e-02 -7.567e-04 -5.105e-04 -2.688e-04 / CHEB/ -5.999e-02 -9.828e-05 -7.040e-05 -4.089e-05 / CHEB/ -2.901e-02 -1.196e-04 -8.293e-05 -4.574e-05 / CHEB/ -1.321e-02 -4.148e-05 -2.896e-05 -1.616e-05 /

19185.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+6.0	+6.9	+7.5

Arrhenius(A=(7.30929e-06,'m^3/(mol*s)'), n=3.9039, Ea=(10.7518,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.08579394991318516, var=0.1390350737654397, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_N-3BrHINO->O_N-4BrCFNO->N_N-5R!H->S_N-5CNO->N_N-3HIN->N_1CNO->C_N-5CO->O_N-Sp-5C=4C',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_N-3BrHINO->O_N-4BrCFNO->N_N-5R!H->S_N-5CNO->N_N-3HIN->N_1CNO->C_N-5CO->O_N-Sp-5C=4C Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -13.11
S298 (cal/mol*K) = 1.54
G298 (kcal/mol) = -13.56

! Template reaction: H_Abstraction ! Flux pairs: S(2262), S(441); H(8), H2(10); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_N-3BrHINO->O_N-4BrCFNO->N_N-5R!H->S_N-5CNO->N_N-3HIN->N_1CNO->C_N-5CO->O_N-Sp-5C=4C ! Multiplied by reaction path degeneracy 3.0 H(8)+S(2262)=H2(10)+S(441) 7.309290e+00 3.904 2.570

19207.

⇔

PDepNetwork #815

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-12.3	-3.0	+0.5	+2.3
log₁₀(k(10 bar)/[mole,m,s])	-12.3	-3.0	+0.5	+2.3

Chebyshev(coeffs=[[-4.75586,-0.000148146,-0.00010311,-5.7242e-05],[13.6325,-9.12535e-05,-6.3508e-05,-3.52529e-05],[0.395062,3.93561e-05,2.73897e-05,1.52036e-05],[0.124255,7.94276e-05,5.52751e-05,3.06805e-05],[0.042941,4.01245e-05,2.79219e-05,1.54967e-05],[0.0159509,-6.76993e-06,-4.71131e-06,-2.61501e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 3.70
S298 (cal/mol*K) = 3.39
G298 (kcal/mol) = 2.69

! PDep reaction: PDepNetwork #815 ! Flux pairs: S(2262), S(441); BR(90), HBR(92); BR(90)+S(2262)(+M)=HBR(92)+S(441)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.756e+00 -1.481e-04 -1.031e-04 -5.724e-05 / CHEB/ 1.363e+01 -9.125e-05 -6.351e-05 -3.525e-05 / CHEB/ 3.951e-01 3.936e-05 2.739e-05 1.520e-05 / CHEB/ 1.243e-01 7.943e-05 5.528e-05 3.068e-05 / CHEB/ 4.294e-02 4.012e-05 2.792e-05 1.550e-05 / CHEB/ 1.595e-02 -6.770e-06 -4.711e-06 -2.615e-06 /

19357.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+5.8	+6.7	+7.1

Arrhenius(A=(990,'m^3/(mol*s)'), n=1.5, Ea=(31.5416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_N-3BrHINO-u1_1CNO-u0_N-1CNO->O_N-1CN->N',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_N-3BrHINO-u1_1CNO-u0_N-1CNO->O_N-1CN->N Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -11.71
S298 (cal/mol*K) = 3.19
G298 (kcal/mol) = -12.66

! Template reaction: H_Abstraction ! Flux pairs: S(2262), S(441); O(9), OH(2); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_N-3BrHINO-u1_1CNO-u0_N-1CNO->O_N-1CN->N ! Multiplied by reaction path degeneracy 3.0 O(9)+S(2262)=OH(2)+S(441) 9.900000e+08 1.500 7.539

21936.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.3	+5.9	+5.6

H298 (kcal/mol) = -44.70
S298 (cal/mol*K) = -8.07
G298 (kcal/mol) = -42.29

! Template reaction: H_Abstraction ! Flux pairs: S(441), S(3200); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_N-5BrClFINOPSSi-u0_Ext-4C-R_N-6R!H->F HO2(13)+S(441)=O2(4)+S(3200) 8.530620e+19 -2.536 0.000

21962.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.1	+6.1

Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=4.76064e-09, Ea=(7.14907,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing""")

H298 (kcal/mol) = -51.80
S298 (cal/mol*K) = -7.39
G298 (kcal/mol) = -49.60

! Template reaction: Disproportionation ! Flux pairs: S(441), S(3200); S(220), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing S(220)+S(441)=CF3CCH(84)+S(3200) 2.000000e+12 0.000 1.709

21964.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.2	+6.0	+5.9

Arrhenius(A=(1.35925e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(10.3023,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -52.35
S298 (cal/mol*K) = -7.93
G298 (kcal/mol) = -49.98

! Template reaction: Disproportionation ! Flux pairs: S(441), S(3200); S(127), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 S(127)+S(441)=CF3CCH(84)+S(3200) 1.359246e+18 -1.804 2.462

21979.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.7	+4.8	+5.6

Arrhenius(A=(6.31781e-16,'m^3/(mol*s)'), n=6.30419, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.9960685300978004, var=26.583106611134756, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_Sp-4R!H=1CCHHNNOO_N-4R!H->O_Ext-4BrCClFNS-R_N-1CHNO->N',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_Sp-4R!H=1CCHHNNOO_N-4R!H->O_Ext-4BrCClFNS-R_N-1CHNO->N""")

H298 (kcal/mol) = -11.11
S298 (cal/mol*K) = 0.45
G298 (kcal/mol) = -11.25

! Template reaction: H_Abstraction ! Flux pairs: S(3200), S(441); CH3(19), CH4(3); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO- ! R_Sp-4R!H=1CCHHNNOO_N-4R!H->O_Ext-4BrCClFNS-R_N-1CHNO->N CH3(19)+S(3200)=CH4(3)+S(441) 6.317810e-10 6.304 0.000

22003.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.5	+6.4

Arrhenius(A=(2.37589e+09,'m^3/(mol*s)'), n=-0.897561, Ea=(1.7629,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.0440742522668757e-15, var=0.0489114988441704, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS_Ext-4CNS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS_Ext-4CNS-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -57.82
S298 (cal/mol*K) = -7.99
G298 (kcal/mol) = -55.44

! Template reaction: Disproportionation ! Flux pairs: S(441), S(3200); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS_Ext-4CNS-R ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+S(441)=C2H4(30)+S(3200) 2.375886e+15 -0.898 0.421

22014.

⇔

PDepNetwork #1317

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-26.3	-6.2	-0.1	+2.6
log₁₀(k(10 bar)/[mole,m,s])	-26.3	-5.9	+0.4	+3.3

Chebyshev(coeffs=[[-24.1896,0.557545,-0.142974,0.0178612],[29.1879,0.659595,-0.0912791,-0.0241462],[-0.592149,0.25692,0.0125615,-0.022156],[-0.290411,0.0576208,0.023291,-0.00454872],[-0.111911,-0.00670329,0.0111328,0.00217258],[-0.0205686,-0.0186056,0.00572137,0.00137338]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 93.86
S298 (cal/mol*K) = 29.76
G298 (kcal/mol) = 85.00

! PDep reaction: PDepNetwork #1317 ! Flux pairs: S(3200), H(8); S(3200), S(441); S(3200)(+M)=H(8)+S(441)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.419e+01 5.575e-01 -1.430e-01 1.786e-02 / CHEB/ 2.919e+01 6.596e-01 -9.128e-02 -2.415e-02 / CHEB/ -5.921e-01 2.569e-01 1.256e-02 -2.216e-02 / CHEB/ -2.904e-01 5.762e-02 2.329e-02 -4.549e-03 / CHEB/ -1.119e-01 -6.703e-03 1.113e-02 2.173e-03 / CHEB/ -2.057e-02 -1.861e-02 5.721e-03 1.373e-03 /

22077.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.2	+6.1

Arrhenius(A=(2.03887e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(10.6659,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -51.77
S298 (cal/mol*K) = -15.71
G298 (kcal/mol) = -47.09

! Template reaction: Disproportionation ! Flux pairs: S(441), S(3200); S(140), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 S(140)+S(441)=2-BTP(1)+S(3200) 2.038869e+18 -1.804 2.549

22242.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+3.6	+4.8	+5.6

Arrhenius(A=(1.32214e-14,'m^3/(mol*s)'), n=5.93016, Ea=(5.29141,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.18383549011252714, var=10.250902107472326, Tref=1000.0, N=469, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_Ext-3C-R_N-1BrCClHN->H',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_Ext-3C-R_N-1BrCClHN->H""")

H298 (kcal/mol) = -6.46
S298 (cal/mol*K) = -8.00
G298 (kcal/mol) = -4.07

! Template reaction: H_Abstraction ! Flux pairs: S(441), S(3200); HBR(92), BR(90); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_Ext-3C-R_N-1BrCClHN->H HBR(92)+S(441)=BR(90)+S(3200) 1.322140e-08 5.930 1.265

22326.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.5	+3.2	+4.4	+5.3

Arrhenius(A=(6.61472e-12,'m^3/(mol*s)'), n=5.14878, Ea=(21.1022,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C_Ext-1C-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C_Ext-1C-R""")

H298 (kcal/mol) = -6.31
S298 (cal/mol*K) = -2.25
G298 (kcal/mol) = -5.64

! Template reaction: H_Abstraction ! Flux pairs: S(3200), S(441); CH2Br(453), CBr(461); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C_Ext-1C-R CH2Br(453)+S(3200)=CBr(461)+S(441) 6.614720e-06 5.149 5.044

22336.

⇔

CO_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+6.0	+6.1	+6.2

Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=-9.63322e-09, Ea=(5.61631,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C',), comment="""Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C""")

H298 (kcal/mol) = -78.18
S298 (cal/mol*K) = -8.74
G298 (kcal/mol) = -75.57

! Template reaction: CO_Disproportionation ! Flux pairs: S(441), S(3200); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C HCO(17)+S(441)=CO(15)+S(3200) 2.000000e+12 -0.000 1.342

23287.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

H298 (kcal/mol) = -72.87
S298 (cal/mol*K) = -6.05
G298 (kcal/mol) = -71.07

! Template reaction: Disproportionation ! Flux pairs: S(441), S(3200); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+S(441)=CH2O(20)+S(3200) 7.230000e+13 0.000 0.000

25057.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+3.3	+4.6	+5.3

Arrhenius(A=(1.84763e-09,'m^3/(mol*s)'), n=4.45689, Ea=(24.7153,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.07455931972282615, var=0.08808852352091548, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N-Sp-5R!H#1C_N-Sp-5R!H=1C_N-5R!H->Br_Ext-5CClFOS-R_Sp-6R!H#5CCCClClClFFFOOOSSS',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N-Sp-5R!H#1C_N-Sp-5R!H=1C_N-5R!H->Br_Ext-5CClFOS-R_Sp-6R!H#5CCCClClClFFFOOOSSS Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -9.65
S298 (cal/mol*K) = -5.56
G298 (kcal/mol) = -7.99

! Template reaction: H_Abstraction ! Flux pairs: S(2262), S(441); C2H5(32), C2H6(31); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N-Sp-5R!H#1C_N- ! Sp-5R!H=1C_N-5R!H->Br_Ext-5CClFOS-R_Sp-6R!H#5CCCClClClFFFOOOSSS ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+S(2262)=C2H6(31)+S(441) 1.847631e-03 4.457 5.907

25072.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.6	+6.7	+6.7

Arrhenius(A=(6e+06,'m^3/(mol*s)'), n=-4.11946e-08, Ea=(3.13784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-4C-R_Ext-2R!H-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-4C-R_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -55.58
S298 (cal/mol*K) = -11.17
G298 (kcal/mol) = -52.25

! Template reaction: Disproportionation ! Flux pairs: S(463), S(1503); S(441), S(3200); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-4C-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 S(441)+S(463)=S(3200)+S(1503) 6.000000e+12 -0.000 0.750

27853.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.3	+6.2	+6.1

Arrhenius(A=(2.03887e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(11.4892,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -50.52
S298 (cal/mol*K) = -3.90
G298 (kcal/mol) = -49.36

! Template reaction: Disproportionation ! Flux pairs: S(441), CH2CF2(57); C2H3F2(65), S(2262); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 C2H3F2(65)+S(441)=CH2CF2(57)+S(2262) 2.038869e+18 -1.804 2.746

29505.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+3.8	+4.9	+5.7

Arrhenius(A=(1.93457e-11,'m^3/(mol*s)'), n=5.0747, Ea=(14.0223,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.051812096229789065, var=3.8993077343607094, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C_Ext-6C-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C_Ext-6C-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -10.04
S298 (cal/mol*K) = -4.55
G298 (kcal/mol) = -8.68

! Template reaction: H_Abstraction ! Flux pairs: S(2262), S(441); CHF2(82), CH2F2(41); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C_Ext-6C-R ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+S(2262)=CH2F2(41)+S(441) 1.934574e-05 5.075 3.351

29548.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.2	+6.1

Arrhenius(A=(2.03887e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(9.7256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -53.28
S298 (cal/mol*K) = -8.51
G298 (kcal/mol) = -50.74

! Template reaction: Disproportionation ! Flux pairs: S(441), CH2CF2(57); C2H3F2(65), S(3200); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 C2H3F2(65)+S(441)=CH2CF2(57)+S(3200) 2.038869e+18 -1.804 2.324

31176.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.0	+2.5	+4.0	+4.9

Arrhenius(A=(1.12692e-07,'m^3/(mol*s)'), n=3.95052, Ea=(45.1176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_Ext-5C-R_Ext-1C-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_Ext-5C-R_Ext-1C-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = 0.92
S298 (cal/mol*K) = 3.91
G298 (kcal/mol) = -0.25

! Template reaction: H_Abstraction ! Flux pairs: S(441), S(2262); C#CC(4416), C3H3(5625); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N- ! Sp-5R!H-4C_N-4C-inRing_5R!H->C_Ext-5C-R_Ext-1C-R ! Multiplied by reaction path degeneracy 3.0 C#CC(4416)+S(441)=C3H3(5625)+S(2262) 1.126923e-01 3.951 10.783

31319.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.1	+2.0	+3.8	+4.8

Arrhenius(A=(1.54536e-09,'m^3/(mol*s)'), n=4.54713, Ea=(53.6505,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.03211978104426214, var=6.090403888393182, Tref=1000.0, N=135, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_Ext-3C-R_N-1BrCClHN->H_Ext-1BrCClN-R_N-Sp-6R!H#1BrBrBrCCCClClClNNN_Sp-6R!H-1BrCClN_Ext-6R!H-R_N-Sp-7R!H-6R!H_Ext-5R!H-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_Ext-3C-R_N-1BrCClHN->H_Ext-1BrCClN-R_N-Sp-6R!H#1BrBrBrCCCClClClNNN_Sp-6R!H-1BrCClN_Ext-6R!H-R_N-Sp-7R!H-6R!H_Ext-5R!H-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -1.85
S298 (cal/mol*K) = -0.70
G298 (kcal/mol) = -1.64

! Template reaction: H_Abstraction ! Flux pairs: S(441), S(3200); C#CC(4416), C3H3(5625); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_Ext-3C-R_N-1BrCClHN->H_Ext-1BrCClN-R_N-Sp-6R!H#1BrBrBrCCCClClClNNN_Sp-6R!H-1BrCClN_Ext-6R!H-R_N- ! Sp-7R!H-6R!H_Ext-5R!H-R ! Multiplied by reaction path degeneracy 3.0 C#CC(4416)+S(441)=C3H3(5625)+S(3200) 1.545360e-03 4.547 12.823

32066.

⇔

PDepNetwork #2062

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-5.9	-2.1	-0.4	+0.5
log₁₀(k(10 bar)/[mole,m,s])	-6.4	-2.1	-0.4	+0.5

Chebyshev(coeffs=[[0.871273,-0.597793,-0.197565,-0.00564188],[5.54272,0.680243,0.186333,-0.0205273],[0.635488,0.00994539,0.0542727,0.030836],[0.0837667,-0.0795341,-0.0262075,0.00606748],[0.0242063,-0.0286054,-0.0217968,-0.00849069],[0.0216103,0.00406869,-0.00242089,-0.00481034]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 6.80
S298 (cal/mol*K) = -12.22
G298 (kcal/mol) = 10.44

! PDep reaction: PDepNetwork #2062 ! Flux pairs: C3H3(5625), S(441); CF3(45), H(8); CF3(45)+C3H3(5625)(+M)=H(8)+S(441)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.713e-01 -5.978e-01 -1.976e-01 -5.642e-03 / CHEB/ 5.543e+00 6.802e-01 1.863e-01 -2.053e-02 / CHEB/ 6.355e-01 9.945e-03 5.427e-02 3.084e-02 / CHEB/ 8.377e-02 -7.953e-02 -2.621e-02 6.067e-03 / CHEB/ 2.421e-02 -2.861e-02 -2.180e-02 -8.491e-03 / CHEB/ 2.161e-02 4.069e-03 -2.421e-03 -4.810e-03 /

32336.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.2	+3.6	+4.8	+5.6

Arrhenius(A=(9.49943e-12,'m^3/(mol*s)'), n=5.16669, Ea=(16.9126,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C_Ext-6C-R_Ext-6C-R_Ext-6C-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C_Ext-6C-R_Ext-6C-R_Ext-6C-R""")

H298 (kcal/mol) = -7.28
S298 (cal/mol*K) = 0.07
G298 (kcal/mol) = -7.30

! Template reaction: H_Abstraction ! Flux pairs: S(3200), S(441); CHF2(82), CH2F2(41); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C_Ext-6C-R_Ext-6C-R_Ext-6C-R CHF2(82)+S(3200)=CH2F2(41)+S(441) 9.499430e-06 5.167 4.042

32371.

⇔

PDepNetwork #2083

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-20.3	-4.3	+0.4	+2.5
log₁₀(k(10 bar)/[mole,m,s])	-20.4	-3.8	+1.2	+3.4

Chebyshev(coeffs=[[-19.0272,0.573333,-0.368476,-0.0238037],[23.5951,1.10618,0.202381,-0.0163928],[-0.576575,0.269432,0.090229,0.00608628],[-0.232085,-0.00861762,0.0204565,0.00440737],[-0.09158,-0.0413044,-0.00247529,0.00441969],[-0.0453404,-0.0237016,-0.00343522,0.00349585]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 76.85
S298 (cal/mol*K) = 31.57
G298 (kcal/mol) = 67.44

! PDep reaction: PDepNetwork #2083 ! Flux pairs: S(6456), H(8); S(6456), S(441); S(6456)(+M)=H(8)+S(441)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.903e+01 5.733e-01 -3.685e-01 -2.380e-02 / CHEB/ 2.360e+01 1.106e+00 2.024e-01 -1.639e-02 / CHEB/ -5.766e-01 2.694e-01 9.023e-02 6.086e-03 / CHEB/ -2.321e-01 -8.618e-03 2.046e-02 4.407e-03 / CHEB/ -9.158e-02 -4.130e-02 -2.475e-03 4.420e-03 / CHEB/ -4.534e-02 -2.370e-02 -3.435e-03 3.496e-03 /

33432.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+4.2	+5.5	+6.3

Arrhenius(A=(7.24112e-13,'m^3/(mol*s)'), n=5.70304, Ea=(14.7183,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_Sp-7R!H=1C_N-8R!H->Br_N-8CClF->F',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_Sp-7R!H=1C_N-8R!H->Br_N-8CClF->F""")

H298 (kcal/mol) = -11.96
S298 (cal/mol*K) = 1.13
G298 (kcal/mol) = -12.29

! Template reaction: H_Abstraction ! Flux pairs: S(3200), S(441); CF3(45), CHF3(42); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_E ! xt-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_Sp-7R!H=1C_N-8R!H->Br_N-8CClF->F CF3(45)+S(3200)=CHF3(42)+S(441) 7.241120e-07 5.703 3.518

33949.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.0	+4.1	+5.3	+6.2

Arrhenius(A=(3.71082e-17,'m^3/(mol*s)'), n=6.85697, Ea=(0.77251,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.40081910229494144, var=15.836137701373401, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N-Sp-6R!H-5BrCO_6R!H->C_Sp-5BrCO-1BrBrCCHNO_N-Sp-6C=5BrCO',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N-Sp-6R!H-5BrCO_6R!H->C_Sp-5BrCO-1BrBrCCHNO_N-Sp-6C=5BrCO Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -19.64
S298 (cal/mol*K) = -4.42
G298 (kcal/mol) = -18.32

! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); S(2262), S(441); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N- ! Sp-6R!H-5BrCO_6R!H->C_Sp-5BrCO-1BrBrCCHNO_N-Sp-6C=5BrCO ! Multiplied by reaction path degeneracy 3.0 S(130)+S(2262)=2-BTP(1)+S(441) 3.710820e-11 6.857 0.185

33957.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.7	+4.6	+5.2

Arrhenius(A=(2.32378e-10,'m^3/(mol*s)'), n=4.56467, Ea=(7.72873,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_Sp-6R!H-5BrCO_Ext-1BrCHN-R_6R!H->F_5BrCO->C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_Sp-6R!H-5BrCO_Ext-1BrCHN-R_6R!H->F_5BrCO->C""")

H298 (kcal/mol) = -16.88
S298 (cal/mol*K) = 0.19
G298 (kcal/mol) = -16.94

! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); S(3200), S(441); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO- ! R_Sp-6R!H-5BrCO_Ext-1BrCHN-R_6R!H->F_5BrCO->C S(130)+S(3200)=2-BTP(1)+S(441) 2.323780e-04 4.565 1.847

33970.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+5.8	+6.5	+7.0

Arrhenius(A=(2.63909e-07,'m^3/(mol*s)'), n=4.11505, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_N-5R!H->C_6CF->C_N-Sp-6C-1CNO_Ext-6C-R',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_N-5R!H->C_6CF->C_N-Sp-6C-1CNO_Ext-6C-R""")

H298 (kcal/mol) = -24.90
S298 (cal/mol*K) = 3.47
G298 (kcal/mol) = -25.93

! Template reaction: H_Abstraction ! Flux pairs: OH(2), H2O(5); S(3200), S(441); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_N-5R!H->C_6CF->C_N-Sp-6C-1CNO_Ext-6C-R OH(2)+S(3200)=H2O(5)+S(441) 2.639090e-01 4.115 0.000

34116.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+5.9	+6.4	+6.6

Arrhenius(A=(2.5e+07,'m^3/(mol*s)'), n=-2.56239e-09, Ea=(29.3875,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_N-3BrHINO->O_3BrHIN->H_N-5R!H->O_Ext-1CNO-R_N-6R!H->O_N-1CNO-inRing_Ext-6BrCClFINPSSi-R',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_N-3BrHINO->O_3BrHIN->H_N-5R!H->O_Ext-1CNO-R_N-6R!H->O_N-1CNO-inRing_Ext-6BrCClFINPSSi-R""")

H298 (kcal/mol) = -10.34
S298 (cal/mol*K) = 6.15
G298 (kcal/mol) = -12.18

! Template reaction: H_Abstraction ! Flux pairs: H(8), H2(10); S(3200), S(441); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_N-3BrHINO->O_3BrHIN->H_N-5R!H->O_Ext-1CNO-R_N-6R!H->O_N-1CNO-inRing_Ext-6BrCClFINPSSi-R H(8)+S(3200)=H2(10)+S(441) 2.500000e+13 -0.000 7.024

34122.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.945e+07,'m^3/(mol*s)'), n=-1.10182e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->F_Ext-1R-R_N-4R!H->O_N-Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R',), comment="""Estimated from node Root_3R->F_Ext-1R-R_N-4R!H->O_N-Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -45.01
S298 (cal/mol*K) = 1.33
G298 (kcal/mol) = -45.41

! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); S(2262), S(441); ! Estimated from node Root_3R->F_Ext-1R-R_N-4R!H->O_N- ! Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R ! Multiplied by reaction path degeneracy 3.0 F(37)+S(2262)=HF(38)+S(441) 1.944999e+13 -0.000 0.000

34128.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+7.3	+7.7	+7.9

Arrhenius(A=(7.35148,'m^3/(mol*s)'), n=2.1439, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->F_Ext-1R-R_N-4R!H->O_N-Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_Ext-1R-R_4BrCCl->C_Ext-4C-R_Ext-5R!H-R_Ext-4C-R',), comment="""Estimated from node Root_3R->F_Ext-1R-R_N-4R!H->O_N-Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_Ext-1R-R_4BrCCl->C_Ext-4C-R_Ext-5R!H-R_Ext-4C-R""")

H298 (kcal/mol) = -42.25
S298 (cal/mol*K) = 5.94
G298 (kcal/mol) = -44.02

! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); S(3200), S(441); ! Estimated from node Root_3R->F_Ext-1R-R_N-4R!H->O_N- ! Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_Ext-1R-R_4BrCCl->C_Ext-4C-R_Ext-5R!H-R_Ext-4C-R F(37)+S(3200)=HF(38)+S(441) 7.351480e+06 2.144 0.000

34165.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.0	+3.0	+4.4	+5.2

Arrhenius(A=(2.80793e-09,'m^3/(mol*s)'), n=4.41634, Ea=(32.2236,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.059362346427534275, var=1.6742788265627524, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N-Sp-5R!H#1C_Sp-5R!H=1C_Ext-5R!H-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N-Sp-5R!H#1C_Sp-5R!H=1C_Ext-5R!H-R""")

H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -0.95
G298 (kcal/mol) = -6.61

! Template reaction: H_Abstraction ! Flux pairs: C2H5(32), C2H6(31); S(3200), S(441); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N-Sp-5R!H#1C_Sp-5R!H=1C_Ext-5R!H-R C2H5(32)+S(3200)=C2H6(31)+S(441) 2.807930e-03 4.416 7.702

34172.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.4	+2.8	+4.1	+4.9

Arrhenius(A=(7.51282e-08,'m^3/(mol*s)'), n=3.95052, Ea=(37.5403,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_Ext-5C-R_Ext-1C-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_Ext-5C-R_Ext-1C-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -2.80
S298 (cal/mol*K) = 3.59
G298 (kcal/mol) = -3.87

! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); S(441), S(2262); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N- ! Sp-5R!H-4C_N-4C-inRing_5R!H->C_Ext-5C-R_Ext-1C-R ! Multiplied by reaction path degeneracy 2.0 CH2O(20)+S(441)=HCO(17)+S(2262) 7.512820e-02 3.951 8.972

34178.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.9	+5.3	+6.2

Arrhenius(A=(1.54179e-11,'m^3/(mol*s)'), n=5.33157, Ea=(23.7321,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.47640983923613184, var=4.60436698748273, Tref=1000.0, N=31, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_Ext-3C-R_N-1BrCClHN->H_Ext-1BrCClN-R_N-Sp-6R!H#1BrBrBrCCCClClClNNN_N-Sp-6R!H-1BrCClN',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_Ext-3C-R_N-1BrCClHN->H_Ext-1BrCClN-R_N-Sp-6R!H#1BrBrBrCCCClClClNNN_N-Sp-6R!H-1BrCClN Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -5.56
S298 (cal/mol*K) = -1.02
G298 (kcal/mol) = -5.26

! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); S(441), S(3200); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_Ext-3C-R_N-1BrCClHN->H_Ext-1BrCClN-R_N-Sp-6R!H#1BrBrBrCCCClClClNNN_N-Sp-6R!H-1BrCClN ! Multiplied by reaction path degeneracy 2.0 CH2O(20)+S(441)=HCO(17)+S(3200) 1.541794e-05 5.332 5.672

34255.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.0	+2.1	+3.8	+4.8

Arrhenius(A=(1.54536e-09,'m^3/(mol*s)'), n=4.54713, Ea=(51.8205,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.03211978104426214, var=6.090403888393182, Tref=1000.0, N=135, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_Ext-3C-R_N-1BrCClHN->H_Ext-1BrCClN-R_N-Sp-6R!H#1BrBrBrCCCClClClNNN_Sp-6R!H-1BrCClN_Ext-6R!H-R_N-Sp-7R!H-6R!H_Ext-5R!H-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_Ext-3C-R_N-1BrCClHN->H_Ext-1BrCClN-R_N-Sp-6R!H#1BrBrBrCCCClClClNNN_Sp-6R!H-1BrCClN_Ext-6R!H-R_N-Sp-7R!H-6R!H_Ext-5R!H-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -2.76
S298 (cal/mol*K) = -4.61
G298 (kcal/mol) = -1.39

! Template reaction: H_Abstraction ! Flux pairs: S(2262), S(441); S(441), S(3200); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_Ext-3C-R_N-1BrCClHN->H_Ext-1BrCClN-R_N-Sp-6R!H#1BrBrBrCCCClClClNNN_Sp-6R!H-1BrCClN_Ext-6R!H-R_N- ! Sp-7R!H-6R!H_Ext-5R!H-R ! Multiplied by reaction path degeneracy 3.0 S(441)+S(2262)=S(441)+S(3200) 1.545360e-03 4.547 12.385

21937.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+6.3	+5.9	+5.6

H298 (kcal/mol) = -41.17
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -38.77

! Template reaction: H_Abstraction ! Flux pairs: S(6362), S(3200); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_N-5BrClFINOPSSi-u0_Ext-4C-R_N-6R!H->F HO2(13)+S(6362)=O2(4)+S(3200) 8.530620e+19 -2.536 0.000

21963.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.3	+5.8	+6.0	+6.1

Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=4.76064e-09, Ea=(9.19975,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing""")

H298 (kcal/mol) = -48.27
S298 (cal/mol*K) = -7.37
G298 (kcal/mol) = -46.08

! Template reaction: Disproportionation ! Flux pairs: S(6362), S(3200); S(220), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing S(220)+S(6362)=CF3CCH(84)+S(3200) 2.000000e+12 0.000 2.199

21965.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.1	+6.0	+5.8

Arrhenius(A=(1.35925e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(12.6586,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -48.82
S298 (cal/mol*K) = -7.91
G298 (kcal/mol) = -46.46

! Template reaction: Disproportionation ! Flux pairs: S(6362), S(3200); S(127), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 S(127)+S(6362)=CF3CCH(84)+S(3200) 1.359246e+18 -1.804 3.025

21980.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+4.0	+5.1	+5.9

H298 (kcal/mol) = -14.64
S298 (cal/mol*K) = 0.43
G298 (kcal/mol) = -14.77

! Template reaction: H_Abstraction ! Flux pairs: S(3200), S(6362); CH3(19), CH4(3); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO- ! R_Sp-4R!H=1CCHHNNOO_N-4R!H->O_Ext-4BrCClFNS-R_N-1CHNO->N_Ext-5R!H-R ! Multiplied by reaction path degeneracy 2.0 CH3(19)+S(3200)=CH4(3)+S(6362) 1.679958e-09 6.261 0.000

22004.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.2	+6.2	+6.2

Arrhenius(A=(4.56e+08,'m^3/(mol*s)'), n=-0.7, Ea=(5.95639,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -54.30
S298 (cal/mol*K) = -7.97
G298 (kcal/mol) = -51.92

! Template reaction: Disproportionation ! Flux pairs: S(6362), S(3200); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+S(6362)=C2H4(30)+S(3200) 4.560000e+14 -0.700 1.424

22015.

⇔

PDepNetwork #1317

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-24.2	-4.6	+1.3	+3.9
log₁₀(k(10 bar)/[mole,m,s])	-24.2	-4.4	+1.7	+4.5

Chebyshev(coeffs=[[-22.0536,0.455212,-0.107694,0.00845666],[28.253,0.644211,-0.107969,-0.0121135],[-0.573448,0.296478,-0.00791178,-0.0191772],[-0.286857,0.0805731,0.0195525,-0.00730694],[-0.111356,-0.00152783,0.0133428,0.000537947],[-0.0228222,-0.0176566,0.00616664,0.00132766]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 90.34
S298 (cal/mol*K) = 29.74
G298 (kcal/mol) = 81.48

! PDep reaction: PDepNetwork #1317 ! Flux pairs: S(3200), H(8); S(3200), S(6362); S(3200)(+M)=H(8)+S(6362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.205e+01 4.552e-01 -1.077e-01 8.457e-03 / CHEB/ 2.825e+01 6.442e-01 -1.080e-01 -1.211e-02 / CHEB/ -5.734e-01 2.965e-01 -7.912e-03 -1.918e-02 / CHEB/ -2.869e-01 8.057e-02 1.955e-02 -7.307e-03 / CHEB/ -1.114e-01 -1.528e-03 1.334e-02 5.379e-04 / CHEB/ -2.282e-02 -1.766e-02 6.167e-03 1.328e-03 /

22078.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.2	+6.1	+6.0

Arrhenius(A=(2.03887e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(13.0689,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -48.25
S298 (cal/mol*K) = -15.69
G298 (kcal/mol) = -43.57

! Template reaction: Disproportionation ! Flux pairs: S(6362), S(3200); S(140), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 S(140)+S(6362)=2-BTP(1)+S(3200) 2.038869e+18 -1.804 3.124

22243.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.5	+2.2	+2.8	+3.0

Arrhenius(A=(18919.9,'m^3/(mol*s)'), n=-0.120492, Ea=(32.748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_N-1BrCHN->C_N-1BrHN->H_N-1BrN->N',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_N-1BrCHN->C_N-1BrHN->H_N-1BrN->N""")

H298 (kcal/mol) = -2.93
S298 (cal/mol*K) = -7.98
G298 (kcal/mol) = -0.56

! Template reaction: H_Abstraction ! Flux pairs: S(6362), S(3200); HBR(92), BR(90); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_N-1BrCHN->C_N-1BrHN->H_N-1BrN->N HBR(92)+S(6362)=BR(90)+S(3200) 1.891990e+10 -0.120 7.827

22327.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+3.7	+4.8	+5.5

Arrhenius(A=(1.08401e-09,'m^3/(mol*s)'), n=4.50085, Ea=(16.1663,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_N-Sp-5BrCClFINPSSi-1C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_N-Sp-5BrCClFINPSSi-1C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -9.83
S298 (cal/mol*K) = -2.27
G298 (kcal/mol) = -9.16

! Template reaction: H_Abstraction ! Flux pairs: S(3200), S(6362); CH2Br(453), CBr(461); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_N-Sp-5BrCClFINPSSi-1C ! Multiplied by reaction path degeneracy 2.0 CH2Br(453)+S(3200)=CBr(461)+S(6362) 1.084012e-03 4.501 3.864

22337.

⇔

CO_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.0	+6.5	+6.1

Arrhenius(A=(9.47741e+17,'m^3/(mol*s)'), n=-3.53908, Ea=(6.29666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6550614866404488, var=2.25204580030794, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R',), comment="""Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R""")

H298 (kcal/mol) = -74.65
S298 (cal/mol*K) = -8.72
G298 (kcal/mol) = -72.05

! Template reaction: CO_Disproportionation ! Flux pairs: S(6362), S(3200); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R HCO(17)+S(6362)=CO(15)+S(3200) 9.477410e+23 -3.539 1.505

23288.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.8	+7.8	+7.8

Arrhenius(A=(7.23e+07,'m^3/(mol*s)'), n=1.69962e-08, Ea=(1.06063,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -69.34
S298 (cal/mol*K) = -6.03
G298 (kcal/mol) = -67.55

! Template reaction: Disproportionation ! Flux pairs: S(6362), S(3200); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+S(6362)=CH2O(20)+S(3200) 7.230000e+13 0.000 0.253

25073.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.9	+6.1	+6.2

Arrhenius(A=(2.42e+06,'m^3/(mol*s)'), n=-1.85831e-08, Ea=(8.62723,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N-Sp-5CF-4C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N-Sp-5CF-4C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -52.05
S298 (cal/mol*K) = -11.15
G298 (kcal/mol) = -48.73

! Template reaction: Disproportionation ! Flux pairs: S(463), S(1503); S(6362), S(3200); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N- ! Sp-5CF-4C ! Multiplied by reaction path degeneracy 2.0 S(6362)+S(463)=S(3200)+S(1503) 2.420000e+12 -0.000 2.062

29550.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.3	+6.2	+6.0

Arrhenius(A=(2.03887e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(12.0065,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -49.75
S298 (cal/mol*K) = -8.49
G298 (kcal/mol) = -47.22

! Template reaction: Disproportionation ! Flux pairs: S(6362), S(3200); C2H3F2(65), CH2CF2(57); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 C2H3F2(65)+S(6362)=CH2CF2(57)+S(3200) 2.038869e+18 -1.804 2.870

31320.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.6	+3.0	+4.5	+5.4

Arrhenius(A=(2.09848e-08,'m^3/(mol*s)'), n=4.29945, Ea=(43.1854,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.018989568391046936, var=2.770468645410914, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N-Sp-5C=4C_N-1C-inRing_Ext-1C-R_Sp-6R!H=1C_Ext-6R!H-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N-Sp-5C=4C_N-1C-inRing_Ext-1C-R_Sp-6R!H=1C_Ext-6R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -1.68
S298 (cal/mol*K) = 0.68
G298 (kcal/mol) = -1.88

! Template reaction: H_Abstraction ! Flux pairs: S(3200), S(6362); C3H3(5625), C#CC(4416); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N- ! Sp-5C=4C_N-1C-inRing_Ext-1C-R_Sp-6R!H=1C_Ext-6R!H-R ! Multiplied by reaction path degeneracy 2.0 C3H3(5625)+S(3200)=C#CC(4416)+S(6362) 2.098480e-02 4.299 10.322

32067.

⇔

PDepNetwork #2062

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-4.3	-0.8	+0.6	+1.5
log₁₀(k(10 bar)/[mole,m,s])	-4.8	-0.9	+0.6	+1.5

Chebyshev(coeffs=[[2.4251,-0.64503,-0.197741,-0.000179329],[4.9487,0.724914,0.177414,-0.0282253],[0.620485,0.0197841,0.0641543,0.0307142],[0.0620548,-0.0822663,-0.0239094,0.00887484],[0.0163867,-0.0330719,-0.0237953,-0.00787717],[0.0198439,0.00264423,-0.00395143,-0.00556316]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 3.27
S298 (cal/mol*K) = -12.24
G298 (kcal/mol) = 6.92

! PDep reaction: PDepNetwork #2062 ! Flux pairs: C3H3(5625), S(6362); CF3(45), H(8); CF3(45)+C3H3(5625)(+M)=H(8)+S(6362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.425e+00 -6.450e-01 -1.977e-01 -1.793e-04 / CHEB/ 4.949e+00 7.249e-01 1.774e-01 -2.823e-02 / CHEB/ 6.205e-01 1.978e-02 6.415e-02 3.071e-02 / CHEB/ 6.205e-02 -8.227e-02 -2.391e-02 8.875e-03 / CHEB/ 1.639e-02 -3.307e-02 -2.380e-02 -7.877e-03 / CHEB/ 1.984e-02 2.644e-03 -3.951e-03 -5.563e-03 /

32337.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+3.7	+4.8	+5.5

Arrhenius(A=(1.28972e-11,'m^3/(mol*s)'), n=5.0747, Ea=(13.0129,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.051812096229789065, var=3.8993077343607094, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C_Ext-6C-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C_Ext-6C-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -10.80
S298 (cal/mol*K) = 0.05
G298 (kcal/mol) = -10.82

! Template reaction: H_Abstraction ! Flux pairs: S(3200), S(6362); CHF2(82), CH2F2(41); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C_Ext-6C-R ! Multiplied by reaction path degeneracy 2.0 CHF2(82)+S(3200)=CH2F2(41)+S(6362) 1.289716e-05 5.075 3.110

32361.

⇔

PDepNetwork #2083

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-18.0	-2.7	+1.9	+4.0
log₁₀(k(10 bar)/[mole,m,s])	-18.0	-2.2	+2.7	+4.9

Chebyshev(coeffs=[[-16.6199,0.701186,-0.174048,0.0293122],[22.5835,0.953867,0.0339867,-0.0434452],[-0.531847,0.27854,0.0557484,-0.0116672],[-0.181283,0.038089,0.0369675,0.000247141],[-0.0521648,-0.0165302,0.0156967,0.00765106],[-0.0236778,-0.0193842,0.00361854,0.00699653]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 73.32
S298 (cal/mol*K) = 31.55
G298 (kcal/mol) = 63.92

! PDep reaction: PDepNetwork #2083 ! Flux pairs: S(6456), H(8); S(6456), S(6362); S(6456)(+M)=H(8)+S(6362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.662e+01 7.012e-01 -1.740e-01 2.931e-02 / CHEB/ 2.258e+01 9.539e-01 3.399e-02 -4.345e-02 / CHEB/ -5.318e-01 2.785e-01 5.575e-02 -1.167e-02 / CHEB/ -1.813e-01 3.809e-02 3.697e-02 2.471e-04 / CHEB/ -5.216e-02 -1.653e-02 1.570e-02 7.651e-03 / CHEB/ -2.368e-02 -1.938e-02 3.619e-03 6.997e-03 /

33433.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+4.7	+5.9	+6.7

Arrhenius(A=(1.44822e-12,'m^3/(mol*s)'), n=5.70304, Ea=(10.5266,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_Sp-7R!H=1C_N-8R!H->Br_N-8CClF->F',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_Sp-7R!H=1C_N-8R!H->Br_N-8CClF->F Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -15.48
S298 (cal/mol*K) = 1.11
G298 (kcal/mol) = -15.81

! Template reaction: H_Abstraction ! Flux pairs: S(3200), S(6362); CF3(45), CHF3(42); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_E ! xt-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_Sp-7R!H=1C_N-8R!H->Br_N-8CClF->F ! Multiplied by reaction path degeneracy 2.0 CF3(45)+S(3200)=CHF3(42)+S(6362) 1.448224e-06 5.703 2.516

34430.

⇔

PDepNetwork #2142

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-4.6	+4.4	+7.0	+8.0
log₁₀(k(10 bar)/[mole,m,s])	-4.6	+4.5	+7.3	+8.6

Chebyshev(coeffs=[[-3.60934,0.366534,-0.0604704,-3.87745e-05],[12.636,0.639559,-0.094294,-0.00373008],[-0.328842,0.420359,-0.0380646,-0.00905173],[-0.219842,0.197925,0.005616,-0.00846672],[-0.0994483,0.0545222,0.0181607,-0.00277477],[-0.0296436,-0.00328034,0.0101602,0.00214895]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -3.53
S298 (cal/mol*K) = -0.02
G298 (kcal/mol) = -3.52

! PDep reaction: PDepNetwork #2142 ! Flux pairs: S(441), S(6362); S(441)(+M)=S(6362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.609e+00 3.665e-01 -6.047e-02 -3.877e-05 / CHEB/ 1.264e+01 6.396e-01 -9.429e-02 -3.730e-03 / CHEB/ -3.288e-01 4.204e-01 -3.806e-02 -9.052e-03 / CHEB/ -2.198e-01 1.979e-01 5.616e-03 -8.467e-03 / CHEB/ -9.945e-02 5.452e-02 1.816e-02 -2.775e-03 / CHEB/ -2.964e-02 -3.280e-03 1.016e-02 2.149e-03 /

34518.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+5.2	+6.1	+6.7

Arrhenius(A=(0.00277842,'m^3/(mol*s)'), n=2.97966, Ea=(23.0226,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07944612242642099, var=2.577358143931082, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N-Sp-6R!H-5BrCO_6R!H->C_N-Sp-5BrCO-1BrBrCCHNO',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N-Sp-6R!H-5BrCO_6R!H->C_N-Sp-5BrCO-1BrBrCCHNO Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -20.40
S298 (cal/mol*K) = 0.17
G298 (kcal/mol) = -20.46

! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); S(3200), S(6362); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N- ! Sp-6R!H-5BrCO_6R!H->C_N-Sp-5BrCO-1BrBrCCHNO ! Multiplied by reaction path degeneracy 2.0 S(130)+S(3200)=2-BTP(1)+S(6362) 2.778420e+03 2.980 5.503

34535.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+6.1	+6.6	+6.8

Arrhenius(A=(3.0795e+16,'m^3/(mol*s)'), n=-2.48171, Ea=(56.3971,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-6.385736963161418, var=198.28764861132697, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS-R_N-5R!H->O_N-1R-inRing_3BrIOS->O_3O-u1_N-Sp-5BrCClFINPSSi-4BrCCClFINNPSSSi_1R->C',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS-R_N-5R!H->O_N-1R-inRing_3BrIOS->O_3O-u1_N-Sp-5BrCClFINPSSi-4BrCCClFINNPSSSi_1R->C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -28.43
S298 (cal/mol*K) = 3.45
G298 (kcal/mol) = -29.45

! Template reaction: H_Abstraction ! Flux pairs: OH(2), H2O(5); S(3200), S(6362); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS- ! R_N-5R!H->O_N-1R-inRing_3BrIOS->O_3O-u1_N-Sp-5BrCClFINPSSi-4BrCCClFINNPSSSi_1R->C ! Multiplied by reaction path degeneracy 2.0 OH(2)+S(3200)=H2O(5)+S(6362) 3.079500e+22 -2.482 13.479

34654.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.8	+6.6	+7.1

Arrhenius(A=(1.867,'m^3/(mol*s)'), n=2.242, Ea=(22.1964,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_3BrClHINOS->H_N-4CNS->N_N-1R-inRing_Ext-4CS-R_5R!H->C_1R->C_Ext-5C-R',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_3BrClHINOS->H_N-4CNS->N_N-1R-inRing_Ext-4CS-R_5R!H->C_1R->C_Ext-5C-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -13.87
S298 (cal/mol*K) = 6.13
G298 (kcal/mol) = -15.70

! Template reaction: H_Abstraction ! Flux pairs: H(8), H2(10); S(3200), S(6362); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_3BrClHINOS->H_N-4CNS->N_N-1R-inRing_Ext-4CS- ! R_5R!H->C_1R->C_Ext-5C-R ! Multiplied by reaction path degeneracy 2.0 H(8)+S(3200)=H2(10)+S(6362) 1.867000e+06 2.242 5.305

34666.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.29667e+07,'m^3/(mol*s)'), n=-1.10182e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->F_Ext-1R-R_N-4R!H->O_N-Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R',), comment="""Estimated from node Root_3R->F_Ext-1R-R_N-4R!H->O_N-Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -45.77
S298 (cal/mol*K) = 5.92
G298 (kcal/mol) = -47.54

! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); S(3200), S(6362); ! Estimated from node Root_3R->F_Ext-1R-R_N-4R!H->O_N- ! Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R ! Multiplied by reaction path degeneracy 2.0 F(37)+S(3200)=HF(38)+S(6362) 1.296666e+13 -0.000 0.000

34673.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.9	+3.6	+4.9	+5.6

Arrhenius(A=(5.61586e-09,'m^3/(mol*s)'), n=4.41634, Ea=(26.4501,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.059362346427534275, var=1.6742788265627524, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N-Sp-5R!H#1C_Sp-5R!H=1C_Ext-5R!H-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N-Sp-5R!H#1C_Sp-5R!H=1C_Ext-5R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -10.41
S298 (cal/mol*K) = -0.97
G298 (kcal/mol) = -10.13

! Template reaction: H_Abstraction ! Flux pairs: C2H5(32), C2H6(31); S(3200), S(6362); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N-Sp-5R!H#1C_Sp-5R!H=1C_Ext-5R!H-R ! Multiplied by reaction path degeneracy 2.0 C2H5(32)+S(3200)=C2H6(31)+S(6362) 5.615860e-03 4.416 6.322

34688.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.8	+3.2	+4.3	+5.0

Arrhenius(A=(3.1903e-06,'m^3/(mol*s)'), n=3.3893, Ea=(27.315,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.09036043437909472, var=0.5077768045784101, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_5BrCO->O',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_5BrCO->O Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -2.03
S298 (cal/mol*K) = -1.00
G298 (kcal/mol) = -1.74

! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); S(6362), S(3200); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_5BrCO->O ! Multiplied by reaction path degeneracy 2.0 CH2O(20)+S(6362)=HCO(17)+S(3200) 3.190300e+00 3.389 6.528

34746.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.8	+2.6	+4.0	+4.8

Arrhenius(A=(7.51282e-08,'m^3/(mol*s)'), n=3.95052, Ea=(41.5958,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_Ext-5C-R_Ext-1C-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_Ext-5C-R_Ext-1C-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -0.76
S298 (cal/mol*K) = 4.59
G298 (kcal/mol) = -2.13

! Template reaction: H_Abstraction ! Flux pairs: S(441), S(2262); S(3200), S(6362); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N- ! Sp-5R!H-4C_N-4C-inRing_5R!H->C_Ext-5C-R_Ext-1C-R ! Multiplied by reaction path degeneracy 2.0 S(441)+S(3200)=S(6362)+S(2262) 7.512820e-02 3.951 9.942

34520.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.5	+6.8	+7.0

Arrhenius(A=(54.2568,'m^3/(mol*s)'), n=1.59012, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_N-Sp-2R!H#1R!H_N-Sp-4R!H-3R_Ext-5R!H-R',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_N-Sp-2R!H#1R!H_N-Sp-4R!H-3R_Ext-5R!H-R""")

H298 (kcal/mol) = -21.09
S298 (cal/mol*K) = -32.30
G298 (kcal/mol) = -11.46

! Template reaction: R_Addition_MultipleBond ! Flux pairs: 2-BTP(1), S(9479); S(6362), S(9479); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_N-Sp-2R!H#1R!H_N-Sp-4R!H-3R_Ext-5R!H-R 2-BTP(1)+S(6362)=S(9479) 5.425680e+07 1.590 0.000

34966.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.0	+7.0

H298 (kcal/mol) = -77.23
S298 (cal/mol*K) = -44.50
G298 (kcal/mol) = -63.97

! Template reaction: R_Recombination ! Flux pairs: S(6362), S(9479); S(164), S(9479); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C S(164)+S(6362)=S(9479) 2.819790e+13 -0.127 0.000

34519.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.5	+6.8	+7.0

H298 (kcal/mol) = -19.05
S298 (cal/mol*K) = -36.93
G298 (kcal/mol) = -8.04

! Template reaction: R_Addition_MultipleBond ! Flux pairs: 2-BTP(1), S(9478); S(6362), S(9478); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_N-Sp-2R!H#1R!H_N-Sp-4R!H-3R_Ext-5R!H-R 2-BTP(1)+S(6362)=S(9478) 5.425680e+07 1.590 0.000

34954.

⇔

1,2_shiftC

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.6	+4.0	+7.0	+8.5

Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;C] Euclidian distance = 0 family: 1,2_shiftC""")

H298 (kcal/mol) = -2.04
S298 (cal/mol*K) = 4.62
G298 (kcal/mol) = -3.42

! Template reaction: 1,2_shiftC ! Flux pairs: S(9478), S(9479); ! Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;C] ! Euclidian distance = 0 ! family: 1,2_shiftC S(9478)=S(9479) 1.330000e+08 1.360 37.600

35029.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.0	+7.0

H298 (kcal/mol) = -75.19
S298 (cal/mol*K) = -49.13
G298 (kcal/mol) = -60.55

! Template reaction: R_Recombination ! Flux pairs: S(164), S(9478); S(6362), S(9478); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C S(164)+S(6362)=S(9478) 2.819790e+13 -0.127 0.000

35122.

⇔

PDepNetwork #2330

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+1.0	+6.6	+8.0	+8.4
log₁₀(k(10 bar)/[mole,m,s])	+1.0	+6.9	+8.6	+9.3

Chebyshev(coeffs=[[1.28667,0.570552,-0.0975945,0.00134207],[7.95618,0.905977,-0.120301,-0.0113037],[-0.501719,0.45732,-0.00876651,-0.0186245],[-0.218585,0.12656,0.0336169,-0.00645719],[-0.0645328,-0.000476914,0.0190208,0.00525395],[-0.0166605,-0.00859625,-0.00216921,0.00569613]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -21.07
S298 (cal/mol*K) = -3.16
G298 (kcal/mol) = -20.13

! PDep reaction: PDepNetwork #2330 ! Flux pairs: S(9356), S(441); S(9356)(+M)=S(441)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.287e+00 5.706e-01 -9.759e-02 1.342e-03 / CHEB/ 7.956e+00 9.060e-01 -1.203e-01 -1.130e-02 / CHEB/ -5.017e-01 4.573e-01 -8.767e-03 -1.862e-02 / CHEB/ -2.186e-01 1.266e-01 3.362e-02 -6.457e-03 / CHEB/ -6.453e-02 -4.769e-04 1.902e-02 5.254e-03 / CHEB/ -1.666e-02 -8.596e-03 -2.169e-03 5.696e-03 /

35152.

⇔

PDepNetwork #2330

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-1.4	+5.9	+7.8	+8.4
log₁₀(k(10 bar)/[mole,m,s])	-2.4	+5.7	+8.1	+9.0

Chebyshev(coeffs=[[-0.785932,-0.811916,-0.180175,0.00214255],[9.94327,1.75764,-0.176036,-0.0283088],[-0.285989,0.72835,0.0320213,-0.0289155],[-0.309315,0.116707,0.0581669,0.00159181],[-0.135911,-0.0450045,0.0101743,0.0116597],[-0.0460474,-0.0257657,-0.0121744,0.00321241]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -24.60
S298 (cal/mol*K) = -3.18
G298 (kcal/mol) = -23.65

! PDep reaction: PDepNetwork #2330 ! Flux pairs: S(9356), S(6362); S(9356)(+M)=S(6362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.859e-01 -8.119e-01 -1.802e-01 2.143e-03 / CHEB/ 9.943e+00 1.758e+00 -1.760e-01 -2.831e-02 / CHEB/ -2.860e-01 7.283e-01 3.202e-02 -2.892e-02 / CHEB/ -3.093e-01 1.167e-01 5.817e-02 1.592e-03 / CHEB/ -1.359e-01 -4.500e-02 1.017e-02 1.166e-02 / CHEB/ -4.605e-02 -2.577e-02 -1.217e-02 3.212e-03 /

34464.

⇔

PDepNetwork #2142

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-19.1	-2.5	+2.5	+4.7
log₁₀(k(10 bar)/[mole,m,s])	-19.7	-2.5	+2.8	+5.2

Chebyshev(coeffs=[[-17.554,-0.258473,-0.328629,-0.00231459],[24.0698,1.22037,0.0324292,-0.0248053],[-0.41554,0.403319,0.0362423,0.00711447],[-0.248596,0.0544499,0.0210898,-0.00373276],[-0.104899,-0.0440126,0.0123281,-0.00590914],[-0.033291,-0.037189,0.0043286,-0.000288248]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 68.33
S298 (cal/mol*K) = 29.32
G298 (kcal/mol) = 59.59

! PDep reaction: PDepNetwork #2142 ! Flux pairs: S(441), F(37); S(441), S(9453); S(441)(+M)=F(37)+S(9453)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.755e+01 -2.585e-01 -3.286e-01 -2.315e-03 / CHEB/ 2.407e+01 1.220e+00 3.243e-02 -2.481e-02 / CHEB/ -4.155e-01 4.033e-01 3.624e-02 7.114e-03 / CHEB/ -2.486e-01 5.445e-02 2.109e-02 -3.733e-03 / CHEB/ -1.049e-01 -4.401e-02 1.233e-02 -5.909e-03 / CHEB/ -3.329e-02 -3.719e-02 4.329e-03 -2.882e-04 /

34755.

⇔

PDepNetwork #2246

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-20.1	-3.0	+2.2	+4.5
log₁₀(k(10 bar)/[mole,m,s])	-20.1	-2.9	+2.5	+5.0

Chebyshev(coeffs=[[-18.2545,0.45514,-0.0828465,0.00114316],[24.7179,0.545202,-0.0985309,0.021235],[-0.494528,0.318419,-0.0398579,-0.00768603],[-0.240672,0.11723,0.0161012,-0.0173644],[-0.0895882,0.00887953,0.0289268,-0.00806256],[-0.022633,-0.0213858,0.0156401,0.00232792]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 71.86
S298 (cal/mol*K) = 29.34
G298 (kcal/mol) = 63.11

! PDep reaction: PDepNetwork #2246 ! Flux pairs: S(6362), F(37); S(6362), S(9453); S(6362)(+M)=F(37)+S(9453)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.825e+01 4.551e-01 -8.285e-02 1.143e-03 / CHEB/ 2.472e+01 5.452e-01 -9.853e-02 2.124e-02 / CHEB/ -4.945e-01 3.184e-01 -3.986e-02 -7.686e-03 / CHEB/ -2.407e-01 1.172e-01 1.610e-02 -1.736e-02 / CHEB/ -8.959e-02 8.880e-03 2.893e-02 -8.063e-03 / CHEB/ -2.263e-02 -2.139e-02 1.564e-02 2.328e-03 /

34814.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.4	+7.5	+7.6

Arrhenius(A=(5.74854e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(14.0754,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -36.77
S298 (cal/mol*K) = -5.86
G298 (kcal/mol) = -35.02

! Template reaction: Disproportionation-Y ! Flux pairs: S(6362), S(9453); CH2Br(453), FCBr(1603); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CH2Br(453)+S(6362)=FCBr(1603)+S(9453) 5.748540e+15 -0.546 3.364

35161.

⇔

PDepNetwork #2330

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-12.4	+0.2	+4.1	+5.7
log₁₀(k(10 bar)/[mole,m,s])	-13.3	+0.2	+4.4	+6.2

Chebyshev(coeffs=[[-11.4344,-0.71247,-0.532541,-0.0343671],[18.3534,1.74171,0.201993,-0.0292893],[-0.226196,0.388672,0.0587113,0.0272767],[-0.231336,-0.0164574,-0.00275632,-0.00593645],[-0.129826,-0.0681739,0.000267112,-0.0123603],[-0.0709958,-0.0346926,0.00513195,-0.000544753]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 47.26
S298 (cal/mol*K) = 26.16
G298 (kcal/mol) = 39.46

! PDep reaction: PDepNetwork #2330 ! Flux pairs: S(9356), F(37); S(9356), S(9453); S(9356)(+M)=F(37)+S(9453)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.143e+01 -7.125e-01 -5.325e-01 -3.437e-02 / CHEB/ 1.835e+01 1.742e+00 2.020e-01 -2.929e-02 / CHEB/ -2.262e-01 3.887e-01 5.871e-02 2.728e-02 / CHEB/ -2.313e-01 -1.646e-02 -2.756e-03 -5.936e-03 / CHEB/ -1.298e-01 -6.817e-02 2.671e-04 -1.236e-02 / CHEB/ -7.100e-02 -3.469e-02 5.132e-03 -5.448e-04 /

35459.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.8	+7.8	+7.8

Arrhenius(A=(5.74854e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(6.90502,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -46.90
S298 (cal/mol*K) = -5.10
G298 (kcal/mol) = -45.39

! Template reaction: Disproportionation-Y ! Flux pairs: S(6362), S(9453); S(129), S(125); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 S(129)+S(6362)=S(125)+S(9453) 5.748540e+15 -0.546 1.650

35506.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+8.0	+7.9	+7.9

Arrhenius(A=(5.74854e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(3.26248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -54.68
S298 (cal/mol*K) = -7.70
G298 (kcal/mol) = -52.39

! Template reaction: Disproportionation-Y ! Flux pairs: S(6362), S(9453); CHF2(82), CHF3(42); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+S(6362)=CHF3(42)+S(9453) 5.748540e+15 -0.546 0.780

35538.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.4	+7.2	+7.0

Arrhenius(A=(1.18312e+11,'m^3/(mol*s)'), n=-1.22042, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1299023321238748, var=1.4143168727338034, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R',), comment="""Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -64.26
S298 (cal/mol*K) = 5.52
G298 (kcal/mol) = -65.90

! Template reaction: Disproportionation-Y ! Flux pairs: S(6362), S(9453); H(8), HF(38); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R ! Multiplied by reaction path degeneracy 3.0 H(8)+S(6362)=HF(38)+S(9453) 1.183116e+17 -1.220 0.000

36620.

⇔

PDepNetwork #2352

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+0.6	+3.2	+4.2	+4.6
log₁₀(k(10 bar)/[mole,m,s])	+0.6	+3.2	+4.1	+4.6

Chebyshev(coeffs=[[7.04658,-0.00412779,-0.00286595,-0.00158466],[3.74499,0.0028656,0.00198588,0.00109464],[0.109558,-0.000396804,-0.000273086,-0.000148785],[0.0177044,0.00021077,0.000145531,7.97288e-05],[-0.0027196,7.01822e-05,4.89753e-05,2.7306e-05],[-0.0041263,2.24864e-05,1.56503e-05,8.68826e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #2352 ! Flux pairs: S(9453), S(9453); O2(157), O2(4); O2(157)+S(9453)(+M)=O2(4)+S(9453)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.047e+00 -4.128e-03 -2.866e-03 -1.585e-03 / CHEB/ 3.745e+00 2.866e-03 1.986e-03 1.095e-03 / CHEB/ 1.096e-01 -3.968e-04 -2.731e-04 -1.488e-04 / CHEB/ 1.770e-02 2.108e-04 1.455e-04 7.973e-05 / CHEB/ -2.720e-03 7.018e-05 4.898e-05 2.731e-05 / CHEB/ -4.126e-03 2.249e-05 1.565e-05 8.688e-06 / DUPLICATE

36816.

⇔

PDepNetwork #2351

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.0	+4.6	+5.2	+5.6
log₁₀(k(10 bar)/[mole,m,s])	+3.0	+4.6	+5.2	+5.6

Chebyshev(coeffs=[[9.36666,-0.0203789,-0.0140086,-0.00761727],[2.18332,0.0166732,0.0113956,0.00613593],[0.18306,0.00110545,0.000801771,0.000474498],[0.0317859,0.00031654,0.000221615,0.000124247],[0.00344336,-2.16379e-05,-1.34931e-05,-6.06018e-06],[-0.000187521,-8.10547e-05,-5.57405e-05,-3.03286e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #2351 ! Flux pairs: S(9453), S(9453); O2(157), O2(4); O2(157)+S(9453)(+M)=O2(4)+S(9453)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.367e+00 -2.038e-02 -1.401e-02 -7.617e-03 / CHEB/ 2.183e+00 1.667e-02 1.140e-02 6.136e-03 / CHEB/ 1.831e-01 1.105e-03 8.018e-04 4.745e-04 / CHEB/ 3.179e-02 3.165e-04 2.216e-04 1.242e-04 / CHEB/ 3.443e-03 -2.164e-05 -1.349e-05 -6.060e-06 / CHEB/ -1.875e-04 -8.105e-05 -5.574e-05 -3.033e-05 / DUPLICATE

36861.

⇔

PDepNetwork #2350

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.0	+4.7	+5.3	+5.6
log₁₀(k(10 bar)/[mole,m,s])	+3.0	+4.7	+5.3	+5.6

Chebyshev(coeffs=[[9.28435,-0.0101723,-0.007043,-0.00387625],[2.39621,0.00535814,0.00369448,0.00201926],[0.115216,-0.000337508,-0.000227593,-0.00011968],[0.0186701,0.000455106,0.000313346,0.000170847],[-0.00147259,0.000195711,0.000135996,7.52976e-05],[-0.00290981,6.94381e-05,4.82883e-05,2.67706e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #2350 ! Flux pairs: S(9453), S(9453); O2(157), O2(4); O2(157)+S(9453)(+M)=O2(4)+S(9453)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.284e+00 -1.017e-02 -7.043e-03 -3.876e-03 / CHEB/ 2.396e+00 5.358e-03 3.694e-03 2.019e-03 / CHEB/ 1.152e-01 -3.375e-04 -2.276e-04 -1.197e-04 / CHEB/ 1.867e-02 4.551e-04 3.133e-04 1.708e-04 / CHEB/ -1.473e-03 1.957e-04 1.360e-04 7.530e-05 / CHEB/ -2.910e-03 6.944e-05 4.829e-05 2.677e-05 / DUPLICATE

39618.

⇔

PDepNetwork #2349

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.4	+5.3	+5.7	+5.9
log₁₀(k(10 bar)/[mole,m,s])	+4.2	+5.2	+5.7	+5.9

Chebyshev(coeffs=[[10.5803,-0.249685,-0.143102,-0.053565],[1.19161,0.173449,0.095536,0.031788],[0.289273,0.0994354,0.0538893,0.0173481],[0.0125222,-0.013522,-0.0024935,0.00404822],[-0.0105951,-0.0247134,-0.0112115,-0.00139625],[0.00955138,0.00436565,0.000232263,-0.00191216]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #2349 ! Flux pairs: S(9453), S(9453); O2(157), O2(4); O2(157)+S(9453)(+M)=O2(4)+S(9453)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.058e+01 -2.497e-01 -1.431e-01 -5.356e-02 / CHEB/ 1.192e+00 1.734e-01 9.554e-02 3.179e-02 / CHEB/ 2.893e-01 9.944e-02 5.389e-02 1.735e-02 / CHEB/ 1.252e-02 -1.352e-02 -2.494e-03 4.048e-03 / CHEB/ -1.060e-02 -2.471e-02 -1.121e-02 -1.396e-03 / CHEB/ 9.551e-03 4.366e-03 2.323e-04 -1.912e-03 / DUPLICATE

40628.

⇔

PDepNetwork #1557

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-13.7	-4.8	-1.4	+0.5
log₁₀(k(10 bar)/[mole,m,s])	-14.0	-4.9	-1.4	+0.5

Chebyshev(coeffs=[[-6.11181,-0.348921,-0.179626,-0.0505872],[12.854,0.288777,0.134226,0.0238781],[0.751243,0.0617192,0.0366917,0.0146087],[0.167167,-0.025224,-0.00587124,0.00486723],[0.0567285,-0.00146058,-0.00235695,-0.00161797],[0.0128743,-0.00237139,-0.0015808,-0.000784525]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 29.04
S298 (cal/mol*K) = -14.01
G298 (kcal/mol) = 33.22

! PDep reaction: PDepNetwork #1557 ! Flux pairs: S(5016), S(588); HO2(13), H(8); HO2(13)+S(5016)(+M)=H(8)+S(588)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.112e+00 -3.489e-01 -1.796e-01 -5.059e-02 / CHEB/ 1.285e+01 2.888e-01 1.342e-01 2.388e-02 / CHEB/ 7.512e-01 6.172e-02 3.669e-02 1.461e-02 / CHEB/ 1.672e-01 -2.522e-02 -5.871e-03 4.867e-03 / CHEB/ 5.673e-02 -1.461e-03 -2.357e-03 -1.618e-03 / CHEB/ 1.287e-02 -2.371e-03 -1.581e-03 -7.845e-04 /

40842.

⇔

PDepNetwork #1552

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-8.7	-0.8	+2.0	+3.4
log₁₀(k(10 bar)/[mole,m,s])	-9.1	-1.0	+1.9	+3.3

Chebyshev(coeffs=[[-1.43863,-0.436984,-0.215232,-0.0518862],[11.1042,0.305356,0.132939,0.0156259],[0.54847,0.119515,0.0623173,0.017564],[-0.0165047,0.00278259,0.0123742,0.0127711],[-0.0644393,0.00251496,0.00214467,0.00225537],[-0.0522202,-0.00489635,-0.0022034,-0.000118542]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 20.62
S298 (cal/mol*K) = -0.58
G298 (kcal/mol) = 20.79

! PDep reaction: PDepNetwork #1552 ! Flux pairs: S(5016), C2H4(30); HO2(13), CF2O2(502); HO2(13)+S(5016)(+M)=CF2O2(502)+C2H4(30)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.439e+00 -4.370e-01 -2.152e-01 -5.189e-02 / CHEB/ 1.110e+01 3.054e-01 1.329e-01 1.563e-02 / CHEB/ 5.485e-01 1.195e-01 6.232e-02 1.756e-02 / CHEB/ -1.650e-02 2.783e-03 1.237e-02 1.277e-02 / CHEB/ -6.444e-02 2.515e-03 2.145e-03 2.255e-03 / CHEB/ -5.222e-02 -4.896e-03 -2.203e-03 -1.185e-04 /

40843.

⇔

PDepNetwork #1552

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-10.7	-3.4	-0.8	+0.4
log₁₀(k(10 bar)/[mole,m,s])	-11.0	-3.5	-0.8	+0.4

Chebyshev(coeffs=[[-3.43887,-0.436098,-0.213743,-0.0506683],[10.1386,0.315812,0.137573,0.016447],[0.537892,0.120516,0.0633198,0.0182743],[-0.0319723,1.20175e-05,0.0112896,0.0127679],[-0.0653835,-0.000323668,0.000544183,0.0017437],[-0.0495154,-0.00653778,-0.00324294,-0.000591426]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 19.23
S298 (cal/mol*K) = -16.87
G298 (kcal/mol) = 24.26

! PDep reaction: PDepNetwork #1552 ! Flux pairs: S(5016), S(7372); HO2(13), H(8); HO2(13)+S(5016)(+M)=H(8)+S(7372)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.439e+00 -4.361e-01 -2.137e-01 -5.067e-02 / CHEB/ 1.014e+01 3.158e-01 1.376e-01 1.645e-02 / CHEB/ 5.379e-01 1.205e-01 6.332e-02 1.827e-02 / CHEB/ -3.197e-02 1.202e-05 1.129e-02 1.277e-02 / CHEB/ -6.538e-02 -3.237e-04 5.442e-04 1.744e-03 / CHEB/ -4.952e-02 -6.538e-03 -3.243e-03 -5.914e-04 /

40913.

⇔

PDepNetwork #2544

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-5.1	+4.2	+6.7	+7.6
log₁₀(k(10 bar)/[mole,m,s])	-6.0	+4.1	+7.0	+8.2

Chebyshev(coeffs=[[-4.44976,-0.66717,-0.245712,0.0159853],[13.1346,1.64012,-0.119633,-0.0539755],[-0.437794,0.546278,0.0606183,-0.0200474],[-0.329186,0.0736025,0.0279602,0.016465],[-0.126168,-0.0127641,-0.0122412,0.0101473],[-0.0291644,0.00995314,-0.0112285,-0.003172]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -16.14
S298 (cal/mol*K) = -1.69
G298 (kcal/mol) = -15.64

! PDep reaction: PDepNetwork #2544 ! Flux pairs: S(9617), S(441); S(9617)(+M)=S(441)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.450e+00 -6.672e-01 -2.457e-01 1.599e-02 / CHEB/ 1.313e+01 1.640e+00 -1.196e-01 -5.398e-02 / CHEB/ -4.378e-01 5.463e-01 6.062e-02 -2.005e-02 / CHEB/ -3.292e-01 7.360e-02 2.796e-02 1.647e-02 / CHEB/ -1.262e-01 -1.276e-02 -1.224e-02 1.015e-02 / CHEB/ -2.916e-02 9.953e-03 -1.123e-02 -3.172e-03 /

40914.

⇔

PDepNetwork #2544

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-6.3	+4.1	+6.8	+7.7
log₁₀(k(10 bar)/[mole,m,s])	-8.1	+3.6	+6.9	+8.1

Chebyshev(coeffs=[[-5.61032,-1.8689,-0.360569,0.0202811],[14.4487,2.50862,-0.131459,-0.0787584],[-0.397245,0.736025,0.110446,-0.022063],[-0.433168,0.0411963,0.0392931,0.0195455],[-0.181167,-0.0603957,-0.0177592,0.007559],[-0.0417383,-0.015223,-0.0152256,-0.00428696]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -19.67
S298 (cal/mol*K) = -1.71
G298 (kcal/mol) = -19.16

! PDep reaction: PDepNetwork #2544 ! Flux pairs: S(9617), S(6362); S(9617)(+M)=S(6362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.610e+00 -1.869e+00 -3.606e-01 2.028e-02 / CHEB/ 1.445e+01 2.509e+00 -1.315e-01 -7.876e-02 / CHEB/ -3.972e-01 7.360e-01 1.104e-01 -2.206e-02 / CHEB/ -4.332e-01 4.120e-02 3.929e-02 1.955e-02 / CHEB/ -1.812e-01 -6.040e-02 -1.776e-02 7.559e-03 / CHEB/ -4.174e-02 -1.522e-02 -1.523e-02 -4.287e-03 /

35127.

⇔

PDepNetwork #2330

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-2.2	+4.8	+6.7	+7.5
log₁₀(k(10 bar)/[mole,m,s])	-2.2	+5.3	+7.5	+8.5

Chebyshev(coeffs=[[-1.82621,0.808422,-0.183793,0.0198773],[10.154,1.05854,-0.135978,-0.026896],[-0.453395,0.393377,0.0303398,-0.0293252],[-0.148814,0.0580352,0.0458654,-0.00303656],[-0.0342635,-0.0137227,0.0123187,0.00727456],[-0.0202798,0.008894,-0.00729238,0.00401454]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -4.93
S298 (cal/mol*K) = -1.47
G298 (kcal/mol) = -4.49

! PDep reaction: PDepNetwork #2330 ! Flux pairs: S(9356), S(9617); S(9356)(+M)=S(9617)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.826e+00 8.084e-01 -1.838e-01 1.988e-02 / CHEB/ 1.015e+01 1.059e+00 -1.360e-01 -2.690e-02 / CHEB/ -4.534e-01 3.934e-01 3.034e-02 -2.933e-02 / CHEB/ -1.488e-01 5.804e-02 4.587e-02 -3.037e-03 / CHEB/ -3.426e-02 -1.372e-02 1.232e-02 7.275e-03 / CHEB/ -2.028e-02 8.894e-03 -7.292e-03 4.015e-03 /

23570.

⇔

PDepNetwork #1416

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-13.4	-2.7	+1.1	+3.1
log₁₀(k(10 bar)/[mole,m,s])	-13.4	-2.7	+1.1	+3.1

Chebyshev(coeffs=[[-5.67901,-0.0176121,-0.0121299,-0.00661714],[15.5784,0.0139985,0.00958426,0.00517613],[0.324518,-0.000693373,-0.00044359,-0.000210782],[0.0979172,-6.44909e-05,-4.64836e-05,-2.72323e-05],[0.0176923,0.000222348,0.000153226,8.36671e-05],[-0.00574113,0.00024593,0.000169727,9.29108e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 44.75
S298 (cal/mol*K) = -5.78
G298 (kcal/mol) = 46.47

! PDep reaction: PDepNetwork #1416 ! Flux pairs: S(3200), S(6892); O2(157), H(8); O2(157)+S(3200)(+M)=H(8)+S(6892)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.679e+00 -1.761e-02 -1.213e-02 -6.617e-03 / CHEB/ 1.558e+01 1.400e-02 9.584e-03 5.176e-03 / CHEB/ 3.245e-01 -6.934e-04 -4.436e-04 -2.108e-04 / CHEB/ 9.792e-02 -6.449e-05 -4.648e-05 -2.723e-05 / CHEB/ 1.769e-02 2.223e-04 1.532e-04 8.367e-05 / CHEB/ -5.741e-03 2.459e-04 1.697e-04 9.291e-05 /

34787.

⇔

PDepNetwork #2247

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.9	+5.3	+4.6	+4.0
log₁₀(k(10 bar)/[mole,m,s])	+6.2	+5.9	+5.4	+5.0

Chebyshev(coeffs=[[11.1863,1.05089,-0.185003,0.016307],[-0.855889,0.817237,0.0736211,-0.0480854],[-0.48201,0.132506,0.0853434,0.00625474],[-0.184644,0.00994213,0.0169446,0.0126078],[-0.0871681,0.00387295,0.000356393,0.00347225],[-0.0300148,-0.0130393,0.000627265,0.00189366]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -23.05
S298 (cal/mol*K) = -35.51
G298 (kcal/mol) = -12.47

! PDep reaction: PDepNetwork #2247 ! Flux pairs: O2(4), S(6892); S(6362), S(6892); O2(4)+S(6362)(+M)=S(6892)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.119e+01 1.051e+00 -1.850e-01 1.631e-02 / CHEB/ -8.559e-01 8.172e-01 7.362e-02 -4.809e-02 / CHEB/ -4.820e-01 1.325e-01 8.534e-02 6.255e-03 / CHEB/ -1.846e-01 9.942e-03 1.694e-02 1.261e-02 / CHEB/ -8.717e-02 3.873e-03 3.564e-04 3.472e-03 / CHEB/ -3.001e-02 -1.304e-02 6.273e-04 1.894e-03 /

40915.

⇔

PDepNetwork #2544

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-14.8	-0.6	+3.6	+5.4
log₁₀(k(10 bar)/[mole,m,s])	-16.5	-0.9	+3.8	+5.7

Chebyshev(coeffs=[[-13.862,-1.74506,-0.688706,-0.0222936],[20.5896,2.54401,0.206389,-0.0698693],[-0.298733,0.470638,0.111108,0.0170595],[-0.335225,-0.09063,0.00480828,0.00394236],[-0.163846,-0.106418,-0.011174,-0.0064041],[-0.0635147,-0.0311409,-0.00128676,-0.0017186]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 52.19
S298 (cal/mol*K) = 27.64
G298 (kcal/mol) = 43.95

! PDep reaction: PDepNetwork #2544 ! Flux pairs: S(9617), F(37); S(9617), S(9453); S(9617)(+M)=F(37)+S(9453)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.386e+01 -1.745e+00 -6.887e-01 -2.229e-02 / CHEB/ 2.059e+01 2.544e+00 2.064e-01 -6.987e-02 / CHEB/ -2.987e-01 4.706e-01 1.111e-01 1.706e-02 / CHEB/ -3.352e-01 -9.063e-02 4.808e-03 3.942e-03 / CHEB/ -1.638e-01 -1.064e-01 -1.117e-02 -6.404e-03 / CHEB/ -6.351e-02 -3.114e-02 -1.287e-03 -1.719e-03 /

40956.

⇔

PDepNetwork #225

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-25.7	-4.7	+1.4	+4.1
log₁₀(k(10 bar)/[mole,m,s])	-26.4	-4.6	+1.9	+4.8

Chebyshev(coeffs=[[-23.6412,-0.255006,-0.373525,0.0463335],[30.1291,1.49785,0.0345887,-0.0787282],[-0.508887,0.431226,0.130173,-0.0193997],[-0.406684,0.0272762,0.058775,0.0123637],[-0.18122,-0.0804405,0.00726891,0.0144194],[-0.0442339,-0.0635799,-0.0114166,0.00552827]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 94.11
S298 (cal/mol*K) = 41.70
G298 (kcal/mol) = 81.69

! PDep reaction: PDepNetwork #225 ! Flux pairs: S(161), OH(2); S(161), S(130); S(161)(+M)=OH(2)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.364e+01 -2.550e-01 -3.735e-01 4.633e-02 / CHEB/ 3.013e+01 1.498e+00 3.459e-02 -7.873e-02 / CHEB/ -5.089e-01 4.312e-01 1.302e-01 -1.940e-02 / CHEB/ -4.067e-01 2.728e-02 5.878e-02 1.236e-02 / CHEB/ -1.812e-01 -8.044e-02 7.269e-03 1.442e-02 / CHEB/ -4.423e-02 -6.358e-02 -1.142e-02 5.528e-03 /

31896.

⇔

PDepNetwork #1865

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.2	+4.5	+4.5	+4.5
log₁₀(k(10 bar)/[mole,m,s])	+3.7	+4.3	+4.4	+4.5

Chebyshev(coeffs=[[9.90954,-0.672812,-0.202623,-0.00214641],[0.687104,0.685069,0.153006,-0.0318773],[-0.0903012,0.0244937,0.0566984,0.0239359],[-0.0353456,-0.0475224,-0.00978115,0.00828257],[0.0200537,-0.00754001,-0.00805882,-0.00246242],[0.0211382,0.00629369,0.00131064,-0.000990668]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -11.60
S298 (cal/mol*K) = -36.91
G298 (kcal/mol) = -0.60

! PDep reaction: PDepNetwork #1865 ! Flux pairs: O2(4), S(9022); C3H3(5625), S(9022); O2(4)+C3H3(5625)(+M)=S(9022)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.910e+00 -6.728e-01 -2.026e-01 -2.146e-03 / CHEB/ 6.871e-01 6.851e-01 1.530e-01 -3.188e-02 / CHEB/ -9.030e-02 2.449e-02 5.670e-02 2.394e-02 / CHEB/ -3.535e-02 -4.752e-02 -9.781e-03 8.283e-03 / CHEB/ 2.005e-02 -7.540e-03 -8.059e-03 -2.462e-03 / CHEB/ 2.114e-02 6.294e-03 1.311e-03 -9.907e-04 / DUPLICATE

31982.

⇔

PDepNetwork #1864

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.2	+2.4	+2.0	+1.7
log₁₀(k(10 bar)/[mole,m,s])	+2.5	+3.1	+2.9	+2.6

Chebyshev(coeffs=[[7.77249,0.93871,-0.16732,-0.0234797],[0.204726,0.964989,0.0627906,-0.0103583],[-0.320986,0.129583,0.0712865,0.00971352],[-0.181974,-0.0399914,0.0170167,0.0121174],[-0.0532119,-0.018112,-0.000647052,0.00268061],[0.0116575,-0.00134544,-0.000662095,-0.000448236]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -11.60
S298 (cal/mol*K) = -36.91
G298 (kcal/mol) = -0.60

! PDep reaction: PDepNetwork #1864 ! Flux pairs: O2(4), S(9022); C3H3(5625), S(9022); O2(4)+C3H3(5625)(+M)=S(9022)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.772e+00 9.387e-01 -1.673e-01 -2.348e-02 / CHEB/ 2.047e-01 9.650e-01 6.279e-02 -1.036e-02 / CHEB/ -3.210e-01 1.296e-01 7.129e-02 9.714e-03 / CHEB/ -1.820e-01 -3.999e-02 1.702e-02 1.212e-02 / CHEB/ -5.321e-02 -1.811e-02 -6.471e-04 2.681e-03 / CHEB/ 1.166e-02 -1.345e-03 -6.621e-04 -4.482e-04 / DUPLICATE

41142.

⇔

PDepNetwork #2517

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-23.3	-8.4	-3.2	-0.5
log₁₀(k(10 bar)/[mole,m,s])	-23.3	-8.5	-3.2	-0.5

Chebyshev(coeffs=[[-15.0816,-0.050905,-0.0336892,-0.0171507],[21.7328,-0.0251706,-0.0159161,-0.00741443],[0.357973,0.0210795,0.0136771,0.00670574],[0.101542,0.0272277,0.0171031,0.00786071],[0.03096,0.00998511,0.00602337,0.00253295],[0.00546782,-0.00357252,-0.00224302,-0.00102704]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 62.77
S298 (cal/mol*K) = 4.92
G298 (kcal/mol) = 61.30

! PDep reaction: PDepNetwork #2517 ! Flux pairs: S(9453), C3H3(5625); HO2(13), CF2O2(502); HO2(13)+S(9453)(+M)=CF2O2(502)+C3H3(5625)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.508e+01 -5.091e-02 -3.369e-02 -1.715e-02 / CHEB/ 2.173e+01 -2.517e-02 -1.592e-02 -7.414e-03 / CHEB/ 3.580e-01 2.108e-02 1.368e-02 6.706e-03 / CHEB/ 1.015e-01 2.723e-02 1.710e-02 7.861e-03 / CHEB/ 3.096e-02 9.985e-03 6.023e-03 2.533e-03 / CHEB/ 5.468e-03 -3.573e-03 -2.243e-03 -1.027e-03 /

41206.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.9	+6.9	+6.9

Arrhenius(A=(8.67e+06,'m^3/(mol*s)'), n=1.98909e-09, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -71.97
S298 (cal/mol*K) = -6.21
G298 (kcal/mol) = -70.12

! Template reaction: Disproportionation ! Flux pairs: CF2O2(502), S(1490); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C ! Multiplied by reaction path degeneracy 3.0 CF2O2(502)+C2H5(32)=S(1490)+C2H4(30) 8.670000e+12 0.000 0.000

32041.

⇔

PDepNetwork #1587

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.3	+6.9	+6.4	+5.8
log₁₀(k(10 bar)/[mole,m,s])	+7.5	+7.2	+6.8	+6.4

Chebyshev(coeffs=[[12.8472,0.588734,-0.105006,-0.0122016],[-0.801266,0.488041,0.0118781,-0.0130957],[-0.459175,0.304436,-0.0256556,0.0140329],[-0.25129,0.150054,-0.0127925,-0.00331017],[-0.121983,0.0484531,0.00655684,-0.00967418],[-0.0552463,0.00421604,0.0112091,-0.00337702]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -74.92
S298 (cal/mol*K) = -41.32
G298 (kcal/mol) = -62.60

! PDep reaction: PDepNetwork #1587 ! Flux pairs: CH2Br(453), S(7449); S(5016), S(7449); CH2Br(453)+S(5016)(+M)=S(7449)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.285e+01 5.887e-01 -1.050e-01 -1.220e-02 / CHEB/ -8.013e-01 4.880e-01 1.188e-02 -1.310e-02 / CHEB/ -4.592e-01 3.044e-01 -2.566e-02 1.403e-02 / CHEB/ -2.513e-01 1.501e-01 -1.279e-02 -3.310e-03 / CHEB/ -1.220e-01 4.845e-02 6.557e-03 -9.674e-03 / CHEB/ -5.525e-02 4.216e-03 1.121e-02 -3.377e-03 /

42695.

⇔

PDepNetwork #2640

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+0.2	+6.2	+7.4	+7.5
log₁₀(k(10 bar)/[mole,m,s])	-0.6	+6.4	+8.2	+8.6

Chebyshev(coeffs=[[0.278555,-0.138804,-0.388922,0.0207636],[7.89655,2.24447,-0.13885,-0.0593969],[-0.459237,0.628925,0.0990025,-0.032459],[-0.401342,-0.00155859,0.0531167,0.00995082],[-0.18916,-0.0760173,-0.00259461,0.00800264],[-0.0879513,-0.0162409,-0.00992621,-0.00145891]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -36.07
S298 (cal/mol*K) = -0.12
G298 (kcal/mol) = -36.03

! PDep reaction: PDepNetwork #2640 ! Flux pairs: S(9452), S(441); S(9452)(+M)=S(441)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.786e-01 -1.388e-01 -3.889e-01 2.076e-02 / CHEB/ 7.897e+00 2.244e+00 -1.389e-01 -5.940e-02 / CHEB/ -4.592e-01 6.289e-01 9.900e-02 -3.246e-02 / CHEB/ -4.013e-01 -1.559e-03 5.312e-02 9.951e-03 / CHEB/ -1.892e-01 -7.602e-02 -2.595e-03 8.003e-03 / CHEB/ -8.795e-02 -1.624e-02 -9.926e-03 -1.459e-03 /

42696.

⇔

PDepNetwork #2640

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-0.9	+6.1	+7.5	+7.7
log₁₀(k(10 bar)/[mole,m,s])	-2.5	+6.0	+8.1	+8.6

Chebyshev(coeffs=[[-0.80382,-1.25555,-0.500906,0.0270445],[9.15165,3.08819,-0.137669,-0.0895238],[-0.445534,0.771001,0.149005,-0.0293599],[-0.497878,-0.040867,0.0553057,0.014846],[-0.238865,-0.115135,-0.0137673,0.00420615],[-0.10078,-0.0359582,-0.0149397,-0.00385905]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -39.59
S298 (cal/mol*K) = -0.14
G298 (kcal/mol) = -39.55

! PDep reaction: PDepNetwork #2640 ! Flux pairs: S(9452), S(6362); S(9452)(+M)=S(6362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.038e-01 -1.256e+00 -5.009e-01 2.704e-02 / CHEB/ 9.152e+00 3.088e+00 -1.377e-01 -8.952e-02 / CHEB/ -4.455e-01 7.710e-01 1.490e-01 -2.936e-02 / CHEB/ -4.979e-01 -4.087e-02 5.531e-02 1.485e-02 / CHEB/ -2.389e-01 -1.151e-01 -1.377e-02 4.206e-03 / CHEB/ -1.008e-01 -3.596e-02 -1.494e-02 -3.859e-03 /

42694.

⇔

PDepNetwork #2640

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+1.2	+6.2	+7.5	+7.7
log₁₀(k(10 bar)/[mole,m,s])	+1.2	+6.9	+8.5	+8.9

Chebyshev(coeffs=[[1.35046,0.97835,-0.254223,0.000213581],[6.83116,1.42283,-0.126538,-0.0186245],[-0.361719,0.515956,0.0320595,-0.0309736],[-0.253534,0.0689881,0.0393576,-0.00505459],[-0.148691,-0.0211975,0.0120575,0.00600413],[-0.106634,0.000954869,-0.00153463,0.00272812]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -15.00
S298 (cal/mol*K) = 3.04
G298 (kcal/mol) = -15.90

! PDep reaction: PDepNetwork #2640 ! Flux pairs: S(9452), S(9356); S(9452)(+M)=S(9356)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.350e+00 9.784e-01 -2.542e-01 2.136e-04 / CHEB/ 6.831e+00 1.423e+00 -1.265e-01 -1.862e-02 / CHEB/ -3.617e-01 5.160e-01 3.206e-02 -3.097e-02 / CHEB/ -2.535e-01 6.899e-02 3.936e-02 -5.055e-03 / CHEB/ -1.487e-01 -2.120e-02 1.206e-02 6.004e-03 / CHEB/ -1.066e-01 9.549e-04 -1.535e-03 2.728e-03 /

42659.

⇔

PDepNetwork #2640

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.2	+9.1	+9.3	+9.0
log₁₀(k(10 bar)/[mole,m,s])	+7.8	+9.9	+10.3	+10.3

Chebyshev(coeffs=[[6.81413,1.55515,-0.185679,-0.00694265],[2.76792,0.873177,0.0555665,-0.00923801],[-0.605818,0.312103,-0.0105662,0.00613352],[-0.220261,0.0949082,-0.016277,-0.000903053],[-0.123457,0.0520353,-0.004726,-0.00428645],[-0.0999579,0.0375209,0.00331179,-0.00274317]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -19.93
S298 (cal/mol*K) = 1.57
G298 (kcal/mol) = -20.39

! PDep reaction: PDepNetwork #2640 ! Flux pairs: S(9452), S(9617); S(9452)(+M)=S(9617)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.814e+00 1.555e+00 -1.857e-01 -6.943e-03 / CHEB/ 2.768e+00 8.732e-01 5.557e-02 -9.238e-03 / CHEB/ -6.058e-01 3.121e-01 -1.057e-02 6.134e-03 / CHEB/ -2.203e-01 9.491e-02 -1.628e-02 -9.031e-04 / CHEB/ -1.235e-01 5.204e-02 -4.726e-03 -4.286e-03 / CHEB/ -9.996e-02 3.752e-02 3.312e-03 -2.743e-03 /

42697.

⇔

PDepNetwork #2640

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-9.2	+1.3	+4.4	+5.6
log₁₀(k(10 bar)/[mole,m,s])	-10.4	+1.6	+5.1	+6.3

Chebyshev(coeffs=[[-8.78729,-0.877294,-0.845579,-0.0288521],[15.3216,2.46695,0.462133,-0.129576],[-0.113562,0.208624,0.183075,0.0431758],[-0.306423,-0.206656,-0.0254377,0.0252473],[-0.218883,-0.115509,-0.0475209,-0.00201365],[-0.141487,-0.0166468,-0.0154455,-0.00483362]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 32.26
S298 (cal/mol*K) = 29.20
G298 (kcal/mol) = 23.56

! PDep reaction: PDepNetwork #2640 ! Flux pairs: S(9452), F(37); S(9452), S(9453); S(9452)(+M)=F(37)+S(9453)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.787e+00 -8.773e-01 -8.456e-01 -2.885e-02 / CHEB/ 1.532e+01 2.467e+00 4.621e-01 -1.296e-01 / CHEB/ -1.136e-01 2.086e-01 1.831e-01 4.318e-02 / CHEB/ -3.064e-01 -2.067e-01 -2.544e-02 2.525e-02 / CHEB/ -2.189e-01 -1.155e-01 -4.752e-02 -2.014e-03 / CHEB/ -1.415e-01 -1.665e-02 -1.545e-02 -4.834e-03 /

32045.

⇔

PDepNetwork #1587

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.8	+7.0	+6.4	+5.6
log₁₀(k(10 bar)/[mole,m,s])	+6.2	+6.9	+6.5	+6.0

Chebyshev(coeffs=[[12.3451,-0.385875,-0.150937,0.0756018],[-0.427163,1.04872,-0.089755,-0.0834295],[-0.524212,0.435211,0.0329252,-0.00754678],[-0.356319,0.138988,0.0466526,0.0163612],[-0.178101,0.0122479,0.0242122,0.0100516],[-0.0655919,-0.0118694,0.00564242,0.000941617]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -80.34
S298 (cal/mol*K) = -43.40
G298 (kcal/mol) = -67.40

! PDep reaction: PDepNetwork #1587 ! Flux pairs: CH2Br(453), S(7451); S(5016), S(7451); CH2Br(453)+S(5016)(+M)=S(7451)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.235e+01 -3.859e-01 -1.509e-01 7.560e-02 / CHEB/ -4.272e-01 1.049e+00 -8.976e-02 -8.343e-02 / CHEB/ -5.242e-01 4.352e-01 3.293e-02 -7.547e-03 / CHEB/ -3.563e-01 1.390e-01 4.665e-02 1.636e-02 / CHEB/ -1.781e-01 1.225e-02 2.421e-02 1.005e-02 / CHEB/ -6.559e-02 -1.187e-02 5.642e-03 9.416e-04 /

42070.

⇔

PDepNetwork #2587

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-2.8	+5.1	+7.4	+8.2
log₁₀(k(10 bar)/[mole,m,s])	-2.8	+5.2	+7.6	+8.7

Chebyshev(coeffs=[[-2.00117,0.307716,-0.0704328,0.00201264],[11.1079,0.543632,-0.116226,0.000164402],[-0.341665,0.371018,-0.0607031,-0.00676407],[-0.216693,0.187551,-0.0102852,-0.00918712],[-0.110611,0.0612505,0.0132757,-0.00541893],[-0.0489928,0.00513287,0.0130938,0.000232942]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -5.42
S298 (cal/mol*K) = -2.07
G298 (kcal/mol) = -4.80

! PDep reaction: PDepNetwork #2587 ! Flux pairs: S(7449), S(7451); S(7449)(+M)=S(7451)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.001e+00 3.077e-01 -7.043e-02 2.013e-03 / CHEB/ 1.111e+01 5.436e-01 -1.162e-01 1.644e-04 / CHEB/ -3.417e-01 3.710e-01 -6.070e-02 -6.764e-03 / CHEB/ -2.167e-01 1.876e-01 -1.029e-02 -9.187e-03 / CHEB/ -1.106e-01 6.125e-02 1.328e-02 -5.419e-03 / CHEB/ -4.899e-02 5.133e-03 1.309e-02 2.329e-04 /

43507.

⇔

PDepNetwork #2652

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+1.6	+3.9	+4.8	+5.2
log₁₀(k(10 bar)/[mole,m,s])	+1.6	+3.9	+4.8	+5.2

Chebyshev(coeffs=[[8.03713,-0.00636519,-0.00441665,-0.00243957],[3.27495,0.00205176,0.00141938,0.000780079],[0.18738,-0.000777237,-0.00053728,-0.000294916],[0.0389832,0.000245513,0.000169227,9.24402e-05],[0.00414956,0.000127919,8.88393e-05,4.91439e-05],[-0.00185643,9.06121e-05,6.27329e-05,3.45224e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #2652 ! Flux pairs: S(7451), S(7451); O2(157), O2(4); O2(157)+S(7451)(+M)=O2(4)+S(7451)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.037e+00 -6.365e-03 -4.417e-03 -2.440e-03 / CHEB/ 3.275e+00 2.052e-03 1.419e-03 7.801e-04 / CHEB/ 1.874e-01 -7.772e-04 -5.373e-04 -2.949e-04 / CHEB/ 3.898e-02 2.455e-04 1.692e-04 9.244e-05 / CHEB/ 4.150e-03 1.279e-04 8.884e-05 4.914e-05 / CHEB/ -1.856e-03 9.061e-05 6.273e-05 3.452e-05 / DUPLICATE

43791.

⇔

PDepNetwork #2651

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-12.6	-3.2	+0.2	+1.9
log₁₀(k(10 bar)/[mole,m,s])	-12.6	-3.2	+0.2	+1.9

Chebyshev(coeffs=[[-5.07756,-0.0241742,-0.0165902,-0.00899594],[13.6458,0.0177945,0.0121163,0.00648176],[0.303502,0.000834706,0.000623044,0.000384041],[0.0830787,0.00051712,0.00035795,0.000196967],[0.0211485,0.000229055,0.000159569,8.87165e-05],[0.00309264,9.57979e-05,6.68993e-05,3.7344e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 37.67
S298 (cal/mol*K) = 7.69
G298 (kcal/mol) = 35.38

! PDep reaction: PDepNetwork #2651 ! Flux pairs: S(7451), S(588); O2(157), CH2Br(453); O2(157)+S(7451)(+M)=CH2Br(453)+S(588)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.078e+00 -2.417e-02 -1.659e-02 -8.996e-03 / CHEB/ 1.365e+01 1.779e-02 1.212e-02 6.482e-03 / CHEB/ 3.035e-01 8.347e-04 6.230e-04 3.840e-04 / CHEB/ 8.308e-02 5.171e-04 3.579e-04 1.970e-04 / CHEB/ 2.115e-02 2.291e-04 1.596e-04 8.872e-05 / CHEB/ 3.093e-03 9.580e-05 6.690e-05 3.734e-05 /

43792.

⇔

PDepNetwork #2651

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+0.2	+3.3	+4.5	+5.1
log₁₀(k(10 bar)/[mole,m,s])	+0.2	+3.2	+4.4	+5.1

Chebyshev(coeffs=[[6.82604,-0.0258107,-0.0176991,-0.00958424],[4.36222,0.018465,0.0125527,0.00669657],[0.262,0.000808057,0.000607703,0.000378402],[0.072111,0.000433869,0.000300642,0.000165735],[0.0196026,0.000194167,0.000135263,7.52024e-05],[0.00385722,9.58043e-05,6.67385e-05,3.71038e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #2651 ! Flux pairs: S(7451), S(7451); O2(157), O2(4); O2(157)+S(7451)(+M)=O2(4)+S(7451)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.826e+00 -2.581e-02 -1.770e-02 -9.584e-03 / CHEB/ 4.362e+00 1.847e-02 1.255e-02 6.697e-03 / CHEB/ 2.620e-01 8.081e-04 6.077e-04 3.784e-04 / CHEB/ 7.211e-02 4.339e-04 3.006e-04 1.657e-04 / CHEB/ 1.960e-02 1.942e-04 1.353e-04 7.520e-05 / CHEB/ 3.857e-03 9.580e-05 6.674e-05 3.710e-05 / DUPLICATE

35088.

⇔

PDepNetwork #2142

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-14.8	-0.2	+4.4	+6.5
log₁₀(k(10 bar)/[mole,m,s])	-15.4	-0.2	+4.6	+6.9

Chebyshev(coeffs=[[-13.4248,-0.369909,-0.315943,0.00795703],[21.4284,1.1845,0.0703631,-0.0528496],[-0.26583,0.312212,0.0326115,0.0329072],[-0.206561,0.046952,-0.025688,0.013939],[-0.0730431,0.000633899,-0.013586,-0.0123737],[-0.0174362,0.00147742,0.0118192,-0.0107478]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 65.81
S298 (cal/mol*K) = 23.44
G298 (kcal/mol) = 58.82

! PDep reaction: PDepNetwork #2142 ! Flux pairs: S(441), H(8); S(441), S(9614); S(441)(+M)=H(8)+S(9614)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.342e+01 -3.699e-01 -3.159e-01 7.957e-03 / CHEB/ 2.143e+01 1.184e+00 7.036e-02 -5.285e-02 / CHEB/ -2.658e-01 3.122e-01 3.261e-02 3.291e-02 / CHEB/ -2.066e-01 4.695e-02 -2.569e-02 1.394e-02 / CHEB/ -7.304e-02 6.339e-04 -1.359e-02 -1.237e-02 / CHEB/ -1.744e-02 1.477e-03 1.182e-02 -1.075e-02 /

35101.

⇔

PDepNetwork #2246

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-17.0	-0.8	+4.1	+6.2
log₁₀(k(10 bar)/[mole,m,s])	-18.4	-1.2	+4.1	+6.5

Chebyshev(coeffs=[[-15.5446,-1.44643,-0.478443,0.0237043],[23.3854,1.98205,0.103287,-0.0973977],[-0.248472,0.4546,0.0983785,0.0258322],[-0.301309,0.00165242,-0.0118619,0.0228989],[-0.130229,-0.0467337,-0.0251622,-0.00601464],[-0.0329229,-0.0195965,-0.00111749,-0.00961145]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 69.33
S298 (cal/mol*K) = 23.46
G298 (kcal/mol) = 62.34

! PDep reaction: PDepNetwork #2246 ! Flux pairs: S(6362), H(8); S(6362), S(9614); S(6362)(+M)=H(8)+S(9614)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.554e+01 -1.446e+00 -4.784e-01 2.370e-02 / CHEB/ 2.339e+01 1.982e+00 1.033e-01 -9.740e-02 / CHEB/ -2.485e-01 4.546e-01 9.838e-02 2.583e-02 / CHEB/ -3.013e-01 1.652e-03 -1.186e-02 2.290e-02 / CHEB/ -1.302e-01 -4.673e-02 -2.516e-02 -6.015e-03 / CHEB/ -3.292e-02 -1.960e-02 -1.117e-03 -9.611e-03 /

35110.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.2	+2.4	+4.0	+4.8

Arrhenius(A=(2.05374e+06,'m^3/(mol*s)'), n=0.224022, Ea=(87.3191,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.05606756913246103, var=6.684355600619972, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_N-5R!H-u0_N-Sp-2R!H-1R!H_Ext-2R!H-R_6R!H->C',), comment="""Estimated from node Root_Ext-4R-R_N-5R!H-u0_N-Sp-2R!H-1R!H_Ext-2R!H-R_6R!H->C Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -4.43
S298 (cal/mol*K) = -1.41
G298 (kcal/mol) = -4.01

! Template reaction: Disproportionation ! Flux pairs: S(9356), S(9614); O2(4), HO2(13); ! Estimated from node Root_Ext-4R-R_N-5R!H-u0_N-Sp-2R!H-1R!H_Ext-2R!H-R_6R!H->C ! Multiplied by reaction path degeneracy 4.0 O2(4)+S(9356)=HO2(13)+S(9614) 2.053736e+12 0.224 20.870

35124.

⇔

PDepNetwork #2330

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-6.1	+3.1	+6.2	+7.7
log₁₀(k(10 bar)/[mole,m,s])	-5.8	+3.7	+6.8	+8.3

Chebyshev(coeffs=[[-5.30356,0.942374,-0.209111,0.0100899],[13.9162,0.492241,0.0988476,-0.0492944],[-0.157719,0.0604732,0.0409888,0.0268565],[-0.0252132,0.0143114,-0.035936,0.0256051],[-0.00700499,0.0387549,-0.0329498,-0.00237039],[-0.0286768,0.0345228,0.00210873,-0.0143393]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 44.73
S298 (cal/mol*K) = 20.28
G298 (kcal/mol) = 38.69

! PDep reaction: PDepNetwork #2330 ! Flux pairs: S(9356), H(8); S(9356), S(9614); S(9356)(+M)=H(8)+S(9614)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.304e+00 9.424e-01 -2.091e-01 1.009e-02 / CHEB/ 1.392e+01 4.922e-01 9.885e-02 -4.929e-02 / CHEB/ -1.577e-01 6.047e-02 4.099e-02 2.686e-02 / CHEB/ -2.521e-02 1.431e-02 -3.594e-02 2.561e-02 / CHEB/ -7.005e-03 3.875e-02 -3.295e-02 -2.370e-03 / CHEB/ -2.868e-02 3.452e-02 2.109e-03 -1.434e-02 /

40925.

⇔

PDepNetwork #2544

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-9.6	+2.0	+5.6	+7.3
log₁₀(k(10 bar)/[mole,m,s])	-10.2	+2.0	+5.9	+7.7

Chebyshev(coeffs=[[-8.47977,-0.39109,-0.30995,0.00754939],[16.8101,1.3115,0.0198722,-0.0579488],[-0.111326,0.330546,0.0512091,0.0107322],[-0.153991,0.0221006,-0.00130912,0.0126968],[-0.0658909,-0.00488929,-0.0107913,-0.00259302],[-0.0278128,0.0168234,0.0050413,-0.00721397]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 49.67
S298 (cal/mol*K) = 21.75
G298 (kcal/mol) = 43.18

! PDep reaction: PDepNetwork #2544 ! Flux pairs: S(9617), H(8); S(9617), S(9614); S(9617)(+M)=H(8)+S(9614)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.480e+00 -3.911e-01 -3.100e-01 7.549e-03 / CHEB/ 1.681e+01 1.311e+00 1.987e-02 -5.795e-02 / CHEB/ -1.113e-01 3.305e-01 5.121e-02 1.073e-02 / CHEB/ -1.540e-01 2.210e-02 -1.309e-03 1.270e-02 / CHEB/ -6.589e-02 -4.889e-03 -1.079e-02 -2.593e-03 / CHEB/ -2.781e-02 1.682e-02 5.041e-03 -7.214e-03 /

42719.

⇔

PDepNetwork #2640

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-3.9	+4.3	+6.8	+7.8
log₁₀(k(10 bar)/[mole,m,s])	-4.4	+4.7	+7.5	+8.6

Chebyshev(coeffs=[[-3.20886,-0.0387658,-0.383875,0.0108853],[11.663,1.56968,0.0597312,-0.0913783],[0.0073886,0.269548,0.125235,-0.00570794],[-0.163647,-0.0963402,0.0302048,0.0177532],[-0.11988,-0.0746163,-0.0130112,0.00822531],[-0.0938481,-0.00466665,-0.00819124,-1.97322e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 29.74
S298 (cal/mol*K) = 23.32
G298 (kcal/mol) = 22.79

! PDep reaction: PDepNetwork #2640 ! Flux pairs: S(9452), H(8); S(9452), S(9614); S(9452)(+M)=H(8)+S(9614)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.209e+00 -3.877e-02 -3.839e-01 1.089e-02 / CHEB/ 1.166e+01 1.570e+00 5.973e-02 -9.138e-02 / CHEB/ 7.389e-03 2.695e-01 1.252e-01 -5.708e-03 / CHEB/ -1.636e-01 -9.634e-02 3.020e-02 1.775e-02 / CHEB/ -1.199e-01 -7.462e-02 -1.301e-02 8.225e-03 / CHEB/ -9.385e-02 -4.667e-03 -8.191e-03 -1.973e-05 /

44247.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+07,'m^3/(mol*s)'), n=1.85753e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->C_2R!H->C_Ext-2C-R_N-Sp-2C-1R!H',), comment="""Estimated from node Root_4R->C_2R!H->C_Ext-2C-R_N-Sp-2C-1R!H Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -60.24
S298 (cal/mol*K) = -9.03
G298 (kcal/mol) = -57.55

! Template reaction: Disproportionation ! Flux pairs: S(9356), S(9614); CH3(19), CH4(3); ! Estimated from node Root_4R->C_2R!H->C_Ext-2C-R_N-Sp-2C-1R!H ! Multiplied by reaction path degeneracy 2.0 CH3(19)+S(9356)=CH4(3)+S(9614) 2.000000e+13 0.000 0.000

44290.

⇔

PDepNetwork #2649

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.4	+4.2	+4.9	+5.3
log₁₀(k(10 bar)/[mole,m,s])	+2.4	+4.2	+4.9	+5.3

Chebyshev(coeffs=[[8.84655,-0.0037483,-0.0026041,-0.00144138],[2.46429,0.00128497,0.000891095,0.000491731],[0.210269,-0.000628599,-0.000435841,-0.00024044],[0.0421751,0.000160941,0.000111325,6.11716e-05],[0.00412918,6.65105e-05,4.62769e-05,2.56777e-05],[-0.00243022,6.1474e-05,4.26305e-05,2.35246e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #2649 ! Flux pairs: S(7449), S(7449); O2(157), O2(4); O2(157)+S(7449)(+M)=O2(4)+S(7449)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.847e+00 -3.748e-03 -2.604e-03 -1.441e-03 / CHEB/ 2.464e+00 1.285e-03 8.911e-04 4.917e-04 / CHEB/ 2.103e-01 -6.286e-04 -4.358e-04 -2.404e-04 / CHEB/ 4.218e-02 1.609e-04 1.113e-04 6.117e-05 / CHEB/ 4.129e-03 6.651e-05 4.628e-05 2.568e-05 / CHEB/ -2.430e-03 6.147e-05 4.263e-05 2.352e-05 / DUPLICATE

44324.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.5	+6.3	+6.1

Arrhenius(A=(1.35925e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(3.70464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -66.01
S298 (cal/mol*K) = -9.29
G298 (kcal/mol) = -63.24

! Template reaction: Disproportionation ! Flux pairs: S(9356), S(9614); S(130), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 S(130)+S(9356)=2-BTP(1)+S(9614) 1.359246e+18 -1.804 0.885

44344.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+6.7	+7.1	+7.3

Arrhenius(A=(7.07106e+07,'m^3/(mol*s)'), n=4.315e-09, Ea=(22.2298,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.012004598604129092, var=0.9609060205425632, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl_4BrHO->O_2R!H->C',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl_4BrHO->O_2R!H->C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -74.03
S298 (cal/mol*K) = -6.02
G298 (kcal/mol) = -72.24

! Template reaction: Disproportionation ! Flux pairs: S(9356), S(9614); OH(2), H2O(5); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl_4BrHO->O_2R!H->C ! Multiplied by reaction path degeneracy 2.0 OH(2)+S(9356)=H2O(5)+S(9614) 7.071060e+13 0.000 5.313

44348.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.3	+7.5	+7.7

H298 (kcal/mol) = -42.67
S298 (cal/mol*K) = -1.48
G298 (kcal/mol) = -42.23

! Template reaction: Disproportionation ! Flux pairs: S(9356), S(9614); BR(90), HBR(92); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl ! Multiplied by reaction path degeneracy 2.0 BR(90)+S(9356)=HBR(92)+S(9614) 3.976960e+09 1.243 0.000

44471.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

H298 (kcal/mol) = -61.08
S298 (cal/mol*K) = -8.35
G298 (kcal/mol) = -58.60

! Template reaction: Disproportionation ! Flux pairs: S(9356), S(9614); CF3(45), CHF3(42); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 2.0 CF3(45)+S(9356)=CHF3(42)+S(9614) 4.000000e+13 -0.000 0.000

44490.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+5.8	+5.8	+5.8

H298 (kcal/mol) = -55.44
S298 (cal/mol*K) = -11.73
G298 (kcal/mol) = -51.94

! Template reaction: Disproportionation ! Flux pairs: S(9356), S(9614); CH2Br(453), CBr(461); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 CH2Br(453)+S(9356)=CBr(461)+S(9614) 6.666660e+11 0.000 0.000

44498.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(4e+07,'m^3/(mol*s)'), n=8.83049e-09, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl_N-4BrHO->O_2R!H->C',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl_N-4BrHO->O_2R!H->C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -59.47
S298 (cal/mol*K) = -3.33
G298 (kcal/mol) = -58.48

! Template reaction: Disproportionation ! Flux pairs: S(9356), S(9614); H(8), H2(10); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl_N-4BrHO->O_2R!H->C ! Multiplied by reaction path degeneracy 2.0 H(8)+S(9356)=H2(10)+S(9614) 4.000000e+13 0.000 0.000

44502.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1e+08,'m^3/(mol*s)'), n=-5.03277e-09, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -91.38
S298 (cal/mol*K) = -3.54
G298 (kcal/mol) = -90.32

! Template reaction: Disproportionation ! Flux pairs: S(9356), S(9614); F(37), HF(38); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN ! Multiplied by reaction path degeneracy 2.0 F(37)+S(9356)=HF(38)+S(9614) 1.000000e+14 -0.000 0.000

44529.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+5.8	+5.8	+5.8

H298 (kcal/mol) = -56.02
S298 (cal/mol*K) = -10.43
G298 (kcal/mol) = -52.91

! Template reaction: Disproportionation ! Flux pairs: S(9356), S(9614); C2H5(32), C2H6(31); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 C2H5(32)+S(9356)=C2H6(31)+S(9614) 6.666660e+11 0.000 0.000

44543.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.4	+5.6	+5.7	+5.7

Arrhenius(A=(666666,'m^3/(mol*s)'), n=4.30577e-10, Ea=(3.72953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -43.57
S298 (cal/mol*K) = -8.46
G298 (kcal/mol) = -41.05

! Template reaction: Disproportionation ! Flux pairs: S(9356), S(9614); HCO(17), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 HCO(17)+S(9356)=CH2O(20)+S(9614) 6.666660e+11 0.000 0.891

44599.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.0	+5.9	+5.8

Arrhenius(A=(1.35925e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(14.4717,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -46.37
S298 (cal/mol*K) = -4.87
G298 (kcal/mol) = -44.91

! Template reaction: Disproportionation ! Flux pairs: S(441), S(2262); S(9356), S(9614); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 S(9356)+S(441)=S(9614)+S(2262) 1.359246e+18 -1.804 3.459

44625.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.0	+5.9	+5.8

Arrhenius(A=(1.35925e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(13.7772,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -47.28
S298 (cal/mol*K) = -8.78
G298 (kcal/mol) = -44.67

! Template reaction: Disproportionation ! Flux pairs: S(9356), S(9614); C3H3(5625), C#CC(4416); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 C3H3(5625)+S(9356)=C#CC(4416)+S(9614) 1.359246e+18 -1.804 3.293

45141.

⇔

PDepNetwork #2718

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+1.1	+3.4	+4.1	+4.4
log₁₀(k(10 bar)/[mole,m,s])	+1.1	+3.4	+4.1	+4.4

Chebyshev(coeffs=[[7.37983,-0.00383285,-0.00266133,-0.00147167],[3.27593,0.0031463,0.00218167,0.00120372],[-0.00833744,-9.35325e-05,-6.25858e-05,-3.245e-05],[-0.0454558,0.00024887,0.000172317,9.48443e-05],[-0.024346,2.14739e-05,1.51802e-05,8.64122e-06],[-0.00535824,-3.00889e-05,-2.0887e-05,-1.15453e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #2718 ! Flux pairs: S(9614), S(9614); O2(157), O2(4); O2(157)+S(9614)(+M)=O2(4)+S(9614)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.380e+00 -3.833e-03 -2.661e-03 -1.472e-03 / CHEB/ 3.276e+00 3.146e-03 2.182e-03 1.204e-03 / CHEB/ -8.337e-03 -9.353e-05 -6.259e-05 -3.245e-05 / CHEB/ -4.546e-02 2.489e-04 1.723e-04 9.484e-05 / CHEB/ -2.435e-02 2.147e-05 1.518e-05 8.641e-06 / CHEB/ -5.358e-03 -3.009e-05 -2.089e-05 -1.155e-05 / DUPLICATE

45300.

⇔

PDepNetwork #2717

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.7	+5.0	+5.5	+5.8
log₁₀(k(10 bar)/[mole,m,s])	+3.6	+5.0	+5.5	+5.8

Chebyshev(coeffs=[[9.98091,-0.0618776,-0.0411188,-0.0210723],[1.78099,0.055595,0.0363327,0.0180464],[0.205151,0.00729043,0.00516416,0.00294435],[0.0247828,-0.00800377,-0.00500195,-0.00226672],[-0.00312712,0.00246126,0.0014532,0.000576002],[-0.00638343,0.00103741,0.000661852,0.000312947]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #2717 ! Flux pairs: S(9614), S(9614); O2(157), O2(4); O2(157)+S(9614)(+M)=O2(4)+S(9614)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.981e+00 -6.188e-02 -4.112e-02 -2.107e-02 / CHEB/ 1.781e+00 5.559e-02 3.633e-02 1.805e-02 / CHEB/ 2.052e-01 7.290e-03 5.164e-03 2.944e-03 / CHEB/ 2.478e-02 -8.004e-03 -5.002e-03 -2.267e-03 / CHEB/ -3.127e-03 2.461e-03 1.453e-03 5.760e-04 / CHEB/ -6.383e-03 1.037e-03 6.619e-04 3.129e-04 / DUPLICATE

46104.

⇔

PDepNetwork #2648

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-9.7	-1.5	+1.0	+2.0
log₁₀(k(10 bar)/[mole,m,s])	-9.8	-1.5	+0.9	+2.0

Chebyshev(coeffs=[[-2.95869,-0.0544686,-0.0365413,-0.0190472],[12.109,0.0482801,0.0319217,0.0162022],[-0.377197,0.00446075,0.00328007,0.00197711],[-0.156039,-0.00420282,-0.00266385,-0.0012428],[-0.0656826,0.00273083,0.00169664,0.000759008],[-0.0315482,-0.0023813,-0.00150353,-0.000696789]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 22.44
S298 (cal/mol*K) = 2.77
G298 (kcal/mol) = 21.62

! PDep reaction: PDepNetwork #2648 ! Flux pairs: S(7449), S(7372); O2(157), CH2Br(453); O2(157)+S(7449)(+M)=CH2Br(453)+S(7372)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.959e+00 -5.447e-02 -3.654e-02 -1.905e-02 / CHEB/ 1.211e+01 4.828e-02 3.192e-02 1.620e-02 / CHEB/ -3.772e-01 4.461e-03 3.280e-03 1.977e-03 / CHEB/ -1.560e-01 -4.203e-03 -2.664e-03 -1.243e-03 / CHEB/ -6.568e-02 2.731e-03 1.697e-03 7.590e-04 / CHEB/ -3.155e-02 -2.381e-03 -1.504e-03 -6.968e-04 /

46105.

⇔

PDepNetwork #2648

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.1	+5.1	+5.6	+5.9
log₁₀(k(10 bar)/[mole,m,s])	+4.0	+5.1	+5.6	+5.9

Chebyshev(coeffs=[[10.3129,-0.204068,-0.114628,-0.0415486],[1.49866,0.229241,0.120879,0.0363812],[0.206527,-0.0152796,1.43979e-05,0.00777328],[0.0481191,-0.0207058,-0.011538,-0.00374615],[0.0219037,0.0068072,0.00144831,-0.00164864],[-0.000368741,-0.00491534,-0.00166279,0.000225633]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #2648 ! Flux pairs: S(7449), S(7449); O2(157), O2(4); O2(157)+S(7449)(+M)=O2(4)+S(7449)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.031e+01 -2.041e-01 -1.146e-01 -4.155e-02 / CHEB/ 1.499e+00 2.292e-01 1.209e-01 3.638e-02 / CHEB/ 2.065e-01 -1.528e-02 1.440e-05 7.773e-03 / CHEB/ 4.812e-02 -2.071e-02 -1.154e-02 -3.746e-03 / CHEB/ 2.190e-02 6.807e-03 1.448e-03 -1.649e-03 / CHEB/ -3.687e-04 -4.915e-03 -1.663e-03 2.256e-04 / DUPLICATE

47140.

⇔

PDepNetwork #2716

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.8	+5.4	+5.7	+5.9
log₁₀(k(10 bar)/[mole,m,s])	+4.8	+5.4	+5.7	+5.9

Chebyshev(coeffs=[[11.0808,-0.00293518,-0.00204034,-0.00113038],[0.690889,-0.000465513,-0.000323161,-0.000178641],[0.240745,-8.16988e-05,-5.66568e-05,-3.12655e-05],[0.0533287,-0.000144152,-0.000100058,-5.52987e-05],[0.00667086,0.000162512,0.000112854,6.24191e-05],[-0.00316752,4.81976e-05,3.34436e-05,1.84733e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #2716 ! Flux pairs: S(9614), S(9614); O2(157), O2(4); O2(157)+S(9614)(+M)=O2(4)+S(9614)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.108e+01 -2.935e-03 -2.040e-03 -1.130e-03 / CHEB/ 6.909e-01 -4.655e-04 -3.232e-04 -1.786e-04 / CHEB/ 2.407e-01 -8.170e-05 -5.666e-05 -3.127e-05 / CHEB/ 5.333e-02 -1.442e-04 -1.001e-04 -5.530e-05 / CHEB/ 6.671e-03 1.625e-04 1.129e-04 6.242e-05 / CHEB/ -3.168e-03 4.820e-05 3.344e-05 1.847e-05 / DUPLICATE

47945.

⇔

PDepNetwork #2812

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-29.6	-12.4	-6.8	-4.3
log₁₀(k(10 bar)/[mole,m,s])	-29.6	-12.4	-6.8	-4.3

Chebyshev(coeffs=[[-21.3633,-0.020558,-0.0141386,-0.00769428],[24.9408,0.0151265,0.0103396,0.00556838],[-0.120163,0.00149224,0.00106175,0.000610433],[-0.116182,0.00096969,0.000672061,0.000370523],[-0.0835935,0.000479205,0.000333289,0.000184808],[-0.0540362,0.000188949,0.000131915,7.36046e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 47.28
S298 (cal/mol*K) = 8.78
G298 (kcal/mol) = 44.67

! PDep reaction: PDepNetwork #2812 ! Flux pairs: S(9614), S(9356); C#CC(4416), C3H3(5625); C#CC(4416)+S(9614)(+M)=C3H3(5625)+S(9356)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.136e+01 -2.056e-02 -1.414e-02 -7.694e-03 / CHEB/ 2.494e+01 1.513e-02 1.034e-02 5.568e-03 / CHEB/ -1.202e-01 1.492e-03 1.062e-03 6.104e-04 / CHEB/ -1.162e-01 9.697e-04 6.721e-04 3.705e-04 / CHEB/ -8.359e-02 4.792e-04 3.333e-04 1.848e-04 / CHEB/ -5.404e-02 1.889e-04 1.319e-04 7.360e-05 /

49463.

⇔

PDepNetwork #2715

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.0	+5.2	+5.7	+6.0
log₁₀(k(10 bar)/[mole,m,s])	+3.7	+5.1	+5.7	+5.9

Chebyshev(coeffs=[[10.2244,-0.2885,-0.162592,-0.0582537],[1.56272,0.186758,0.0977861,0.0276165],[0.345009,0.0945386,0.0516613,0.0169249],[0.00134505,-0.00666722,0.00261637,0.00692419],[-0.0186371,-0.00241212,-0.000437492,0.000896665],[-0.00607119,-0.000195922,-0.000913378,-0.000966655]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #2715 ! Flux pairs: S(9614), S(9614); O2(157), O2(4); O2(157)+S(9614)(+M)=O2(4)+S(9614)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.022e+01 -2.885e-01 -1.626e-01 -5.825e-02 / CHEB/ 1.563e+00 1.868e-01 9.779e-02 2.762e-02 / CHEB/ 3.450e-01 9.454e-02 5.166e-02 1.692e-02 / CHEB/ 1.345e-03 -6.667e-03 2.616e-03 6.924e-03 / CHEB/ -1.864e-02 -2.412e-03 -4.375e-04 8.967e-04 / CHEB/ -6.071e-03 -1.959e-04 -9.134e-04 -9.667e-04 / DUPLICATE

35023.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+6.3	+6.5	+6.6

Arrhenius(A=(8e+06,'m^3/(mol*s)'), n=4.02118e-08, Ea=(11.213,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_N-3BrFOS->F_1CS->C_2CS->C_N-3BrOS->S_Sp-2C=1C_Ext-1C-R_3BrO-u1_3BrO->Br',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_N-3BrFOS->F_1CS->C_2CS->C_N-3BrOS->S_Sp-2C=1C_Ext-1C-R_3BrO-u1_3BrO->Br""")

H298 (kcal/mol) = -4.62
S298 (cal/mol*K) = -23.35
G298 (kcal/mol) = 2.34

! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(9586), S(9478); BR(90), S(9478); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_N-3BrFOS->F_1CS->C_2CS->C_N-3BrOS->S_Sp-2C=1C_ ! Ext-1C-R_3BrO-u1_3BrO->Br BR(90)+S(9586)=S(9478) 8.000000e+12 0.000 2.680

50458.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.0	+7.0

H298 (kcal/mol) = -93.11
S298 (cal/mol*K) = -47.99
G298 (kcal/mol) = -78.81

! Template reaction: R_Recombination ! Flux pairs: S(127), S(9586); S(6362), S(9586); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C S(127)+S(6362)=S(9586) 2.819790e+13 -0.127 0.000

50483.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.6	+7.5	+7.5

H298 (kcal/mol) = -74.06
S298 (cal/mol*K) = -11.07
G298 (kcal/mol) = -70.77

! Template reaction: Disproportionation-Y ! Flux pairs: S(9478), S(9586); S(127), 2-BTP(1); ! Estimated from node Root_N-4R->F S(127)+S(9478)=2-BTP(1)+S(9586) 1.916180e+15 -0.546 0.000

50519.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.4	+7.1	+7.0

H298 (kcal/mol) = -82.79
S298 (cal/mol*K) = 1.59
G298 (kcal/mol) = -83.26

! Template reaction: Disproportionation-Y ! Flux pairs: S(9478), S(9586); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s H(8)+S(9478)=HBR(92)+S(9586) 8.953050e+16 -1.200 0.000

50644.

⇔

Disproportionation-Y

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.6	+7.5	+7.5

H298 (kcal/mol) = -65.58
S298 (cal/mol*K) = -6.10
G298 (kcal/mol) = -63.76

! Template reaction: Disproportionation-Y ! Flux pairs: S(9478), S(9586); CH3(19), CBr(461); ! Estimated from node Root_N-4R->F CH3(19)+S(9478)=CBr(461)+S(9586) 1.916180e+15 -0.546 0.000

50443.

⇔

Intra_2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+5.5	+7.6	+8.7

Arrhenius(A=(4.99998e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;CddC_2] for rate rule [1,3-butadiene_backbone;CdH2_1;CddC_2] Euclidian distance = 1.0 family: Intra_2+2_cycloaddition_Cd""")

H298 (kcal/mol) = -4.57
S298 (cal/mol*K) = -6.24
G298 (kcal/mol) = -2.71

! Template reaction: Intra_2+2_cycloaddition_Cd ! Flux pairs: S(9586), S(14262); ! Estimated using template [1,3-butadiene_backbone;C=C_1;CddC_2] for rate rule [1,3-butadiene_backbone;CdH2_1;CddC_2] ! Euclidian distance = 1.0 ! family: Intra_2+2_cycloaddition_Cd S(9586)=S(14262) 4.999980e+11 0.056 29.257

50447.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.2	+11.6	+12.0	+12.3

Arrhenius(A=(1.949e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 0 used for R2radExo;Y_rad_De;XH_Rrad_NDe Exact match found for rate rule [R2radExo;Y_rad_De;XH_Rrad_NDe] Euclidian distance = 0 family: Intra_Disproportionation""")

H298 (kcal/mol) = -33.17
S298 (cal/mol*K) = -4.24
G298 (kcal/mol) = -31.91

! Template reaction: Intra_Disproportionation ! Flux pairs: S(14266), S(9586); ! From training reaction 0 used for R2radExo;Y_rad_De;XH_Rrad_NDe ! Exact match found for rate rule [R2radExo;Y_rad_De;XH_Rrad_NDe] ! Euclidian distance = 0 ! family: Intra_Disproportionation S(14266)=S(9586) 1.949000e+11 0.486 5.464

51409.

⇔

Birad_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+11.5	+11.9	+12.0	+12.1

Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;C_rad_out_1H;Ypri_rad_out] for rate rule [R3_SD;C_rad_out_H/NonDeC;CdsinglepriDe_rad_out] Euclidian distance = 3.0 family: Birad_recombination""")

H298 (kcal/mol) = -9.97
S298 (cal/mol*K) = -6.01
G298 (kcal/mol) = -8.18

! Template reaction: Birad_recombination ! Flux pairs: S(14266), S(14511); ! Estimated using template [Rn;C_rad_out_1H;Ypri_rad_out] for rate rule [R3_SD;C_rad_out_H/NonDeC;CdsinglepriDe_rad_out] ! Euclidian distance = 3.0 ! family: Birad_recombination S(14266)=S(14511) 2.000000e+12 0.000 1.800

50442.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.0	+4.5	+7.4	+8.8

Arrhenius(A=(9.39365e+11,'s^-1'), n=0.324012, Ea=(160.927,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.014478493324023197, var=15.997960675483611, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R!H-inRing_Ext-4R!H-R""")

H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(14261), S(9586); ! Estimated from node Root_N-1R!H-inRing_Ext-4R!H-R S(14261)=S(9586) 9.393650e+11 0.324 38.462

52184.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.8	+7.8

Arrhenius(A=(6e+07,'m^3/(mol*s)'), n=1.9444e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_Sp-2R!H-1CN_1CN->C_Ext-2R!H-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_Sp-2R!H-1CN_1CN->C_Ext-2R!H-R_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -64.52
S298 (cal/mol*K) = -3.36
G298 (kcal/mol) = -63.52

! Template reaction: Disproportionation ! Flux pairs: O(9), OH(2); S(463), S(1503); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_Sp-2R!H-1CN_1CN->C_Ext-2R!H-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 O(9)+S(463)=OH(2)+S(1503) 6.000000e+13 0.000 0.000

52110.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.3	+7.4	+7.4

Arrhenius(A=(2.83712e+08,'m^3/(mol*s)'), n=-0.251115, Ea=(7.65699,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.04900385874705703, var=3.2086570313419123, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_N-3R!H->F_3BrCClINOPSSi->C_N-3C-inRing_Ext-3C-R_4R!H->C_N-Sp-3C-2C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_N-3R!H->F_3BrCClINOPSSi->C_N-3C-inRing_Ext-3C-R_4R!H->C_N-Sp-3C-2C""")

H298 (kcal/mol) = -84.96
S298 (cal/mol*K) = -25.55
G298 (kcal/mol) = -77.35

! Template reaction: R_Recombination ! Flux pairs: S(14650), S(14261); H(8), S(14261); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_N-3R!H->F_3BrCClINOPSSi->C_N-3C-inRing_Ext-3C-R_4R!H->C_N-Sp-3C-2C H(8)+S(14650)=S(14261) 2.837120e+14 -0.251 1.830

52125.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.2	+5.8	+5.5

Arrhenius(A=(8.53062e+13,'m^3/(mol*s)'), n=-2.53648, Ea=(1.48403,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_N-5BrClFINOPSSi-u0_Ext-4C-R_N-6R!H->F',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_N-5BrClFINOPSSi-u0_Ext-4C-R_N-6R!H->F""")

H298 (kcal/mol) = -35.80
S298 (cal/mol*K) = -3.86
G298 (kcal/mol) = -34.65

! Template reaction: H_Abstraction ! Flux pairs: S(14650), S(14261); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_N-5BrClFINOPSSi-u0_Ext-4C-R_N-6R!H->F HO2(13)+S(14650)=O2(4)+S(14261) 8.530620e+19 -2.536 0.355

52168.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+6.0	+6.0	+5.9

Arrhenius(A=(2.03887e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(17.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -42.87
S298 (cal/mol*K) = -11.50
G298 (kcal/mol) = -39.45

! Template reaction: Disproportionation ! Flux pairs: S(14650), S(14261); S(140), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 S(140)+S(14650)=2-BTP(1)+S(14261) 2.038869e+18 -1.804 4.135

52229.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.0	+5.6	+5.9	+6.0

Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=4.76064e-09, Ea=(12.9203,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing""")

H298 (kcal/mol) = -42.90
S298 (cal/mol*K) = -3.18
G298 (kcal/mol) = -41.95

! Template reaction: Disproportionation ! Flux pairs: S(14650), S(14261); S(220), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing S(220)+S(14650)=CF3CCH(84)+S(14261) 2.000000e+12 0.000 3.088

52232.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+5.8	+5.7

Arrhenius(A=(1.35925e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(16.8161,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -43.45
S298 (cal/mol*K) = -3.72
G298 (kcal/mol) = -42.34

! Template reaction: Disproportionation ! Flux pairs: S(14650), S(14261); S(127), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 S(127)+S(14650)=CF3CCH(84)+S(14261) 1.359246e+18 -1.804 4.019

52246.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.6	+9.7	+8.8	+7.9

Arrhenius(A=(1.70966e+49,'m^3/(mol*s)'), n=-11.9525, Ea=(70.4133,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-11.080580175420979, var=301.6099916371658, Tref=1000.0, N=18, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS-R_N-5R!H->O_N-1R-inRing',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS-R_N-5R!H->O_N-1R-inRing Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -2.44
S298 (cal/mol*K) = 3.79
G298 (kcal/mol) = -3.57

! Template reaction: H_Abstraction ! Flux pairs: S(14261), S(14650); BR(90), HBR(92); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS- ! R_N-5R!H->O_N-1R-inRing ! Multiplied by reaction path degeneracy 2.0 BR(90)+S(14261)=HBR(92)+S(14650) 1.709660e+55 -11.953 16.829

52261.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+4.0	+5.1	+5.9

H298 (kcal/mol) = -20.01
S298 (cal/mol*K) = -3.76
G298 (kcal/mol) = -18.89

! Template reaction: H_Abstraction ! Flux pairs: S(14261), S(14650); CH3(19), CH4(3); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO- ! R_Sp-4R!H=1CCHHNNOO_N-4R!H->O_Ext-4BrCClFNS-R_N-1CHNO->N_Ext-5R!H-R ! Multiplied by reaction path degeneracy 2.0 CH3(19)+S(14261)=CH4(3)+S(14650) 1.679958e-09 6.261 0.000

52438.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+4.0	+5.0	+5.6

Arrhenius(A=(1.08401e-09,'m^3/(mol*s)'), n=4.50085, Ea=(9.56314,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_N-Sp-5BrCClFINPSSi-1C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_N-Sp-5BrCClFINPSSi-1C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -15.21
S298 (cal/mol*K) = -6.46
G298 (kcal/mol) = -13.28

! Template reaction: H_Abstraction ! Flux pairs: S(14261), S(14650); CH2Br(453), CBr(461); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_N-Sp-5BrCClFINPSSi-1C ! Multiplied by reaction path degeneracy 2.0 CH2Br(453)+S(14261)=CBr(461)+S(14650) 1.084012e-03 4.501 2.286

52475.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.7	+7.8	+7.8

Arrhenius(A=(7.23e+07,'m^3/(mol*s)'), n=1.69962e-08, Ea=(2.37092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -63.97
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -63.42

! Template reaction: Disproportionation ! Flux pairs: S(14650), S(14261); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+S(14650)=CH2O(20)+S(14261) 7.230000e+13 0.000 0.567

52493.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.1	+6.1	+6.1

Arrhenius(A=(4.56e+08,'m^3/(mol*s)'), n=-0.7, Ea=(8.90667,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -48.92
S298 (cal/mol*K) = -3.79
G298 (kcal/mol) = -47.79

! Template reaction: Disproportionation ! Flux pairs: S(14650), S(14261); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+S(14650)=C2H4(30)+S(14261) 4.560000e+14 -0.700 2.129

52508.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.1	+5.8	+6.0	+6.1

Arrhenius(A=(2.42e+06,'m^3/(mol*s)'), n=-1.85831e-08, Ea=(12.1104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N-Sp-5CF-4C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N-Sp-5CF-4C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -46.68
S298 (cal/mol*K) = -6.96
G298 (kcal/mol) = -44.61

! Template reaction: Disproportionation ! Flux pairs: S(14650), S(14261); S(463), S(1503); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N- ! Sp-5CF-4C ! Multiplied by reaction path degeneracy 2.0 S(463)+S(14650)=S(1503)+S(14261) 2.420000e+12 -0.000 2.894

52597.

⇔

CO_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+6.9	+6.4	+6.1

Arrhenius(A=(9.47741e+17,'m^3/(mol*s)'), n=-3.53908, Ea=(8.73747,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6550614866404488, var=2.25204580030794, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R',), comment="""Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R""")

H298 (kcal/mol) = -69.28
S298 (cal/mol*K) = -4.53
G298 (kcal/mol) = -67.93

! Template reaction: CO_Disproportionation ! Flux pairs: S(14650), S(14261); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R HCO(17)+S(14650)=CO(15)+S(14261) 9.477410e+23 -3.539 2.088

52833.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.1	+6.0	+5.9

Arrhenius(A=(2.03887e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(16.043,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -44.38
S298 (cal/mol*K) = -4.30
G298 (kcal/mol) = -43.10

! Template reaction: Disproportionation ! Flux pairs: S(14650), S(14261); C2H3F2(65), CH2CF2(57); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 C2H3F2(65)+S(14650)=CH2CF2(57)+S(14261) 2.038869e+18 -1.804 3.834

53098.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+5.5	+6.3	+6.8

Arrhenius(A=(0.00277842,'m^3/(mol*s)'), n=2.97966, Ea=(16.916,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07944612242642099, var=2.577358143931082, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N-Sp-6R!H-5BrCO_6R!H->C_N-Sp-5BrCO-1BrBrCCHNO',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N-Sp-6R!H-5BrCO_6R!H->C_N-Sp-5BrCO-1BrBrCCHNO Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -25.78
S298 (cal/mol*K) = -4.02
G298 (kcal/mol) = -24.58

! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); S(14261), S(14650); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N- ! Sp-6R!H-5BrCO_6R!H->C_N-Sp-5BrCO-1BrBrCCHNO ! Multiplied by reaction path degeneracy 2.0 S(130)+S(14261)=2-BTP(1)+S(14650) 2.778420e+03 2.980 4.043

53126.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.7	+6.5	+6.9	+7.0

Arrhenius(A=(3.0795e+16,'m^3/(mol*s)'), n=-2.48171, Ea=(49.0814,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-6.385736963161418, var=198.28764861132697, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS-R_N-5R!H->O_N-1R-inRing_3BrIOS->O_3O-u1_N-Sp-5BrCClFINPSSi-4BrCCClFINNPSSSi_1R->C',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS-R_N-5R!H->O_N-1R-inRing_3BrIOS->O_3O-u1_N-Sp-5BrCClFINPSSi-4BrCCClFINNPSSSi_1R->C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -33.80
S298 (cal/mol*K) = -0.74
G298 (kcal/mol) = -33.58

! Template reaction: H_Abstraction ! Flux pairs: OH(2), H2O(5); S(14261), S(14650); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS- ! R_N-5R!H->O_N-1R-inRing_3BrIOS->O_3O-u1_N-Sp-5BrCClFINPSSi-4BrCCClFINNPSSSi_1R->C ! Multiplied by reaction path degeneracy 2.0 OH(2)+S(14261)=H2O(5)+S(14650) 3.079500e+22 -2.482 11.731

53213.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.0	+5.0	+6.1	+6.8

Arrhenius(A=(1.44822e-12,'m^3/(mol*s)'), n=5.70304, Ea=(5.59514,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_Sp-7R!H=1C_N-8R!H->Br_N-8CClF->F',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_Sp-7R!H=1C_N-8R!H->Br_N-8CClF->F Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -20.85
S298 (cal/mol*K) = -3.08
G298 (kcal/mol) = -19.94

! Template reaction: H_Abstraction ! Flux pairs: CF3(45), CHF3(42); S(14261), S(14650); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_E ! xt-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_Sp-7R!H=1C_N-8R!H->Br_N-8CClF->F ! Multiplied by reaction path degeneracy 2.0 CF3(45)+S(14261)=CHF3(42)+S(14650) 1.448224e-06 5.703 1.337

53114.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.2	+6.4	+6.4

Arrhenius(A=(7.6844e+07,'m^3/(mol*s)'), n=-0.361029, Ea=(10.8901,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -17.44
S298 (cal/mol*K) = -29.37
G298 (kcal/mol) = -8.68

! Template reaction: R_Recombination ! Flux pairs: S(14650), S(14844); O2(4), S(14844); ! Estimated from node ! Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(14650)=S(14844) 7.684400e+13 -0.361 2.603

52094.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.2	+11.6	+12.0	+12.3

Arrhenius(A=(1.949e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad_De;XH_Rrad] Euclidian distance = 0 family: Intra_Disproportionation""")

H298 (kcal/mol) = -33.52
S298 (cal/mol*K) = -3.93
G298 (kcal/mol) = -32.35

! Template reaction: Intra_Disproportionation ! Flux pairs: S(14637), S(14261); ! Estimated using an average for rate rule [R2radExo;Y_rad_De;XH_Rrad] ! Euclidian distance = 0 ! family: Intra_Disproportionation S(14637)=S(14261) 1.949000e+11 0.486 5.464

53117.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+6.2	+6.3	+6.4

Arrhenius(A=(7.6844e+07,'m^3/(mol*s)'), n=-0.361029, Ea=(11.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -16.43
S298 (cal/mol*K) = -26.65
G298 (kcal/mol) = -8.49

! Template reaction: R_Recombination ! Flux pairs: S(14650), S(14846); O2(4), S(14846); ! Estimated from node ! Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(14650)=S(14846) 7.684400e+13 -0.361 2.845

53271.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-8.5	+2.8	+6.4	+8.2

Arrhenius(A=(4.62709e+20,'s^-1'), n=-1.9758, Ea=(228.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1791595854394145, var=100.97114496904264, Tref=1000.0, N=30, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")

H298 (kcal/mol) = -1.00
S298 (cal/mol*K) = -2.72
G298 (kcal/mol) = -0.19

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(14846), S(14844); ! Estimated from node Root S(14846)=S(14844) 4.627090e+20 -1.976 54.546

50464.

⇔

Singlet_Carbene_Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.1	+10.8	+11.4	+11.7

Arrhenius(A=(3.33333e+12,'s^-1'), n=8.2394e-08, Ea=(32.9594,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_N-1C-inRing',), comment="""Estimated from node CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_N-1C-inRing""")

H298 (kcal/mol) = -66.74
S298 (cal/mol*K) = -27.17
G298 (kcal/mol) = -58.64

! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: S(14277), S(9586); ! Estimated from node CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_N-1C-inRing S(14277)=S(9586) 3.333330e+12 0.000 7.877

53320.

⇔

Birad_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+11.5	+11.9	+12.0	+12.1

H298 (kcal/mol) = -16.01
S298 (cal/mol*K) = -7.86
G298 (kcal/mol) = -13.67

! Template reaction: Birad_recombination ! Flux pairs: S(14637), S(14900); ! Estimated using template [Rn;C_rad_out_1H;Ypri_rad_out] for rate rule [R3_SD;C_rad_out_H/NonDeC;CdsinglepriDe_rad_out] ! Euclidian distance = 3.0 ! family: Birad_recombination S(14637)=S(14900) 2.000000e+12 0.000 1.800

53698.

⇔

CO_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+6.8	+6.4	+6.0

Arrhenius(A=(9.47741e+17,'m^3/(mol*s)'), n=-3.53908, Ea=(9.81819,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6550614866404488, var=2.25204580030794, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R',), comment="""Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R""")

H298 (kcal/mol) = -67.19
S298 (cal/mol*K) = -7.14
G298 (kcal/mol) = -65.06

! Template reaction: CO_Disproportionation ! Flux pairs: S(445), S(379); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R HCO(17)+S(445)=CO(15)+S(379) 9.477410e+23 -3.539 2.347

53724.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+5.1	+6.1	+6.9

Arrhenius(A=(1.44822e-12,'m^3/(mol*s)'), n=5.70304, Ea=(4.12858,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_Sp-7R!H=1C_N-8R!H->Br_N-8CClF->F',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_Sp-7R!H=1C_N-8R!H->Br_N-8CClF->F Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -22.94
S298 (cal/mol*K) = -0.47
G298 (kcal/mol) = -22.80

! Template reaction: H_Abstraction ! Flux pairs: CF3(45), CHF3(42); S(379), S(445); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_E ! xt-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_Sp-7R!H=1C_N-8R!H->Br_N-8CClF->F ! Multiplied by reaction path degeneracy 2.0 CF3(45)+S(379)=CHF3(42)+S(445) 1.448224e-06 5.703 0.987

53815.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

H298 (kcal/mol) = -53.24
S298 (cal/mol*K) = 4.34
G298 (kcal/mol) = -54.53

! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); S(379), S(445); ! Estimated from node Root_3R->F_Ext-1R-R_N-4R!H->O_N- ! Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R ! Multiplied by reaction path degeneracy 2.0 F(37)+S(379)=HF(38)+S(445) 1.296666e+13 -0.000 0.000

53839.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

H298 (kcal/mol) = -51.15
S298 (cal/mol*K) = 1.73
G298 (kcal/mol) = -51.66

! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); S(14261), S(14650); ! Estimated from node Root_3R->F_Ext-1R-R_N-4R!H->O_N- ! Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R ! Multiplied by reaction path degeneracy 2.0 F(37)+S(14261)=HF(38)+S(14650) 1.296666e+13 -0.000 0.000

53903.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+4.0	+5.1	+5.8

Arrhenius(A=(5.61586e-09,'m^3/(mol*s)'), n=4.41634, Ea=(18.8717,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.059362346427534275, var=1.6742788265627524, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N-Sp-5R!H#1C_Sp-5R!H=1C_Ext-5R!H-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N-Sp-5R!H#1C_Sp-5R!H=1C_Ext-5R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -15.79
S298 (cal/mol*K) = -5.16
G298 (kcal/mol) = -14.25

! Template reaction: H_Abstraction ! Flux pairs: C2H5(32), C2H6(31); S(14261), S(14650); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N-Sp-5R!H#1C_Sp-5R!H=1C_Ext-5R!H-R ! Multiplied by reaction path degeneracy 2.0 C2H5(32)+S(14261)=C2H6(31)+S(14650) 5.615860e-03 4.416 4.510

53933.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+4.3	+4.7	+5.0

Arrhenius(A=(2238.56,'m^3/(mol*s)'), n=0.643297, Ea=(18.97,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_N-4R!H->C_N-4BrClFNOS->S_N-1BrCClHINOPSSi->Cl_1BrCHNO->C_1C-u0_N-4NO->N_Ext-1C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_N-Sp-6R!H-5BrCFINOPSSi',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_N-4R!H->C_N-4BrClFNOS->S_N-1BrCClHINOPSSi->Cl_1BrCHNO->C_1C-u0_N-4NO->N_Ext-1C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_N-Sp-6R!H-5BrCFINOPSSi Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -3.34
S298 (cal/mol*K) = -3.19
G298 (kcal/mol) = -2.39

! Template reaction: H_Abstraction ! Flux pairs: HCO(17), CH2O(20); S(14261), S(14650); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_N-4R!H->C_N-4BrClFNOS->S_N-1BrCClHINOPSSi->Cl_1BrCHNO->C_1C-u0_N-4NO->N_Ext-1C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_N- ! Sp-6R!H-5BrCFINOPSSi ! Multiplied by reaction path degeneracy 2.0 HCO(17)+S(14261)=CH2O(20)+S(14650) 2.238560e+09 0.643 4.534

54154.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.3	+3.1	+4.3	+5.1

Arrhenius(A=(7.51282e-08,'m^3/(mol*s)'), n=3.95052, Ea=(31.3799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_Ext-5C-R_Ext-1C-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_Ext-5C-R_Ext-1C-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -6.14
S298 (cal/mol*K) = 0.41
G298 (kcal/mol) = -6.26

! Template reaction: H_Abstraction ! Flux pairs: S(441), S(2262); S(14261), S(14650); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N- ! Sp-5R!H-4C_N-4C-inRing_5R!H->C_Ext-5C-R_Ext-1C-R ! Multiplied by reaction path degeneracy 2.0 S(441)+S(14261)=S(2262)+S(14650) 7.512820e-02 3.951 7.500

53447.

⇔

Intra_R_Add_Endocyclic

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+8.9	+10.0	+10.5

H298 (kcal/mol) = -0.55
S298 (cal/mol*K) = -4.41
G298 (kcal/mol) = 0.76

! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(14846), S(14952); ! Estimated using template [R5_SS_T;triplebond_intra_H;radadd_intra] for rate rule [R5_SS_T;triplebond_intra_H;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Endocyclic S(14846)=S(14952) 3.470000e+11 0.150 14.000

51070.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.7	+1.5	+5.8	+7.5

Arrhenius(A=(4.09884e+62,'s^-1'), n=-13.6281, Ea=(388.005,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1335689029548193, var=267.23618516426137, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R!H-inRing',), comment="""Estimated from node Root_1R!H-inRing""")

H298 (kcal/mol) = -2.55
S298 (cal/mol*K) = -4.28
G298 (kcal/mol) = -1.28

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(14262), S(14405); ! Estimated from node Root_1R!H-inRing S(14262)=S(14405) 4.098840e+62 -13.628 92.735

52091.

⇔

Intra_2+2_cycloaddition_Cd

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+5.5	+7.6	+8.7

Arrhenius(A=(4.99998e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;CddC_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CddC_2] Euclidian distance = 1.0 family: Intra_2+2_cycloaddition_Cd""")

H298 (kcal/mol) = -7.12
S298 (cal/mol*K) = -10.52
G298 (kcal/mol) = -3.99

! Template reaction: Intra_2+2_cycloaddition_Cd ! Flux pairs: S(14261), S(14405); ! Estimated using template [1,3-butadiene_backbone;C=C_1;CddC_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CddC_2] ! Euclidian distance = 1.0 ! family: Intra_2+2_cycloaddition_Cd S(14261)=S(14405) 4.999980e+11 0.056 29.257

52113.

⇔

Singlet_Carbene_Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.1	+10.8	+11.4	+11.7

H298 (kcal/mol) = -66.74
S298 (cal/mol*K) = -27.17
G298 (kcal/mol) = -58.64

! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: S(14652), S(14261); ! Estimated from node CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_N-1C-inRing S(14652)=S(14261) 3.333330e+12 0.000 7.877

54632.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.7	+6.2	+6.9	+7.3

Arrhenius(A=(1.867,'m^3/(mol*s)'), n=2.242, Ea=(15.4556,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_3BrClHINOS->H_N-4CNS->N_N-1R-inRing_Ext-4CS-R_5R!H->C_1R->C_Ext-5C-R',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_3BrClHINOS->H_N-4CNS->N_N-1R-inRing_Ext-4CS-R_5R!H->C_1R->C_Ext-5C-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -19.24
S298 (cal/mol*K) = 1.95
G298 (kcal/mol) = -19.82

! Template reaction: H_Abstraction ! Flux pairs: H(8), H2(10); S(14261), S(14650); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_3BrClHINOS->H_N-4CNS->N_N-1R-inRing_Ext-4CS- ! R_5R!H->C_1R->C_Ext-5C-R ! Multiplied by reaction path degeneracy 2.0 H(8)+S(14261)=H2(10)+S(14650) 1.867000e+06 2.242 3.694

54908.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.5	+3.5	+4.8	+5.6

Arrhenius(A=(2.09848e-08,'m^3/(mol*s)'), n=4.29945, Ea=(33.1524,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.018989568391046936, var=2.770468645410914, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N-Sp-5C=4C_N-1C-inRing_Ext-1C-R_Sp-6R!H=1C_Ext-6R!H-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N-Sp-5C=4C_N-1C-inRing_Ext-1C-R_Sp-6R!H=1C_Ext-6R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -7.05
S298 (cal/mol*K) = -3.51
G298 (kcal/mol) = -6.01

! Template reaction: H_Abstraction ! Flux pairs: C3H3(5625), C#CC(4416); S(14261), S(14650); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N- ! Sp-5C=4C_N-1C-inRing_Ext-1C-R_Sp-6R!H=1C_Ext-6R!H-R ! Multiplied by reaction path degeneracy 2.0 C3H3(5625)+S(14261)=C#CC(4416)+S(14650) 2.098480e-02 4.299 7.924

54305.

⇔

Intra_R_Add_Exocyclic

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+9.7	+10.6	+11.0

Arrhenius(A=(1.68e+09,'s^-1'), n=0.84, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra_HNd;radadd_intra] for rate rule [R4_S_D;doublebond_intra_HNd_secNd;radadd_intra_cddouble] Euclidian distance = 1.4142135623730951 family: Intra_R_Add_Exocyclic""")

H298 (kcal/mol) = -5.94
S298 (cal/mol*K) = -3.37
G298 (kcal/mol) = -4.94

! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: S(14952), S(15139); ! Estimated using template [R4_S_D;doublebond_intra_HNd;radadd_intra] for rate rule [R4_S_D;doublebond_intra_HNd_secNd;radadd_intra_cddouble] ! Euclidian distance = 1.4142135623730951 ! family: Intra_R_Add_Exocyclic S(14952)=S(15139) 1.680000e+09 0.840 9.200

55173.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.0	+5.7	+5.9	+6.0

Arrhenius(A=(2.42e+06,'m^3/(mol*s)'), n=-1.85831e-08, Ea=(13.6553,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N-Sp-5CF-4C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N-Sp-5CF-4C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -44.59
S298 (cal/mol*K) = -9.57
G298 (kcal/mol) = -41.74

! Template reaction: Disproportionation ! Flux pairs: S(445), S(379); S(463), S(1503); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N- ! Sp-5CF-4C ! Multiplied by reaction path degeneracy 2.0 S(463)+S(445)=S(1503)+S(379) 2.420000e+12 -0.000 3.264

54966.

⇔

Intra_R_Add_Endocyclic

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+11.1	+12.7	+13.5

Arrhenius(A=(4.54269e+17,'s^-1'), n=-0.500262, Ea=(96.3509,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7_cyclic;doublebond_intra_pri;radadd_intra_csHCs] for rate rule [Rn1c6_alpha_long;doublebond_intra_pri;radadd_intra_csHCs] Euclidian distance = 1.0 family: Intra_R_Add_Endocyclic""")

H298 (kcal/mol) = 13.88
S298 (cal/mol*K) = -16.61
G298 (kcal/mol) = 18.83

! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(15139), S(15352); ! Estimated using template [R7_cyclic;doublebond_intra_pri;radadd_intra_csHCs] for rate rule [Rn1c6_alpha_long;doublebond_intra_pri;radadd_intra_csHCs] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Endocyclic S(15139)=S(15352) 4.542695e+17 -0.500 23.028

54299.

⇔

1,2_shiftC

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+8.3	+10.0	+10.9

Arrhenius(A=(8.66e+11,'s^-1'), n=0.438, Ea=(94.4747,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-HR!H)CJ;CdsJ;C] Euclidian distance = 0 family: 1,2_shiftC""")

H298 (kcal/mol) = -30.46
S298 (cal/mol*K) = -9.21
G298 (kcal/mol) = -27.71

! Template reaction: 1,2_shiftC ! Flux pairs: S(14952), S(15135); ! Estimated using an average for rate rule [cCs(-HR!H)CJ;CdsJ;C] ! Euclidian distance = 0 ! family: 1,2_shiftC S(14952)=S(15135) 8.660000e+11 0.438 22.580

54967.

⇔

Intra_R_Add_Exocyclic

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.0	+6.7	+8.6	+9.6

Arrhenius(A=(3.36e+09,'s^-1'), n=0.84, Ea=(103.14,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra_HNd;radadd_intra_cs] for rate rule [R4_S_(Cd)_D;doublebond_intra_HNd_secNd;radadd_intra_csHNd] Euclidian distance = 2.449489742783178 Multiplied by reaction path degeneracy 2.0 family: Intra_R_Add_Exocyclic Ea raised from 102.6 to 103.1 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 24.51
S298 (cal/mol*K) = 5.83
G298 (kcal/mol) = 22.78

! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: S(15135), S(15139); ! Estimated using template [R4_S_D;doublebond_intra_HNd;radadd_intra_cs] for rate rule [R4_S_(Cd)_D;doublebond_intra_HNd_secNd;radadd_intra_csHNd] ! Euclidian distance = 2.449489742783178 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_R_Add_Exocyclic ! Ea raised from 102.6 to 103.1 kJ/mol to match endothermicity of reaction. S(15135)=S(15139) 3.360000e+09 0.840 24.651

55752.

⇔

Intra_R_Add_Endocyclic

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-17.3	-2.7	+2.2	+4.6

Arrhenius(A=(7.96106e+11,'s^-1'), n=0.00276954, Ea=(279.286,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SD;multiplebond_intra;radadd_intra] for rate rule [R5_SD_CO;carbonyl_intra_H;radadd_intra_O] Euclidian distance = 2.449489742783178 family: Intra_R_Add_Endocyclic Ea raised from 275.8 to 279.3 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 65.93
S298 (cal/mol*K) = -7.83
G298 (kcal/mol) = 68.26

! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(15518), S(15135); ! Estimated using template [R5_SD;multiplebond_intra;radadd_intra] for rate rule [R5_SD_CO;carbonyl_intra_H;radadd_intra_O] ! Euclidian distance = 2.449489742783178 ! family: Intra_R_Add_Endocyclic ! Ea raised from 275.8 to 279.3 kJ/mol to match endothermicity of reaction. S(15518)=S(15135) 7.961063e+11 0.003 66.751

55856.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.2	+6.4	+6.4

Arrhenius(A=(7.6844e+07,'m^3/(mol*s)'), n=-0.361029, Ea=(10.7173,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -17.61
S298 (cal/mol*K) = -30.22
G298 (kcal/mol) = -8.61

! Template reaction: R_Recombination ! Flux pairs: S(15518), S(15597); O2(4), S(15597); ! Estimated from node ! Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(15518)=S(15597) 7.684400e+13 -0.361 2.562

55854.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.2	+6.4	+6.4

H298 (kcal/mol) = -17.44
S298 (cal/mol*K) = -29.37
G298 (kcal/mol) = -8.68

! Template reaction: R_Recombination ! Flux pairs: S(15518), S(15596); O2(4), S(15596); ! Estimated from node ! Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(15518)=S(15596) 7.684400e+13 -0.361 2.603

56569.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-8.8	+2.7	+6.4	+8.1

Arrhenius(A=(4.62709e+20,'s^-1'), n=-1.9758, Ea=(230.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1791595854394145, var=100.97114496904264, Tref=1000.0, N=30, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")

H298 (kcal/mol) = 0.18
S298 (cal/mol*K) = 0.85
G298 (kcal/mol) = -0.08

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(15597), S(15596); ! Estimated from node Root S(15597)=S(15596) 4.627090e+20 -1.976 55.134

55769.

⇔

1,2_shiftC

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.6	+8.6	+10.3	+11.2

Arrhenius(A=(1.732e+12,'s^-1'), n=0.438, Ea=(94.4747,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 5 used for cCs(-HC)CJ;CdsJ;C Exact match found for rate rule [cCs(-HC)CJ;CdsJ;C] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_shiftC""")

H298 (kcal/mol) = -25.44
S298 (cal/mol*K) = -4.61
G298 (kcal/mol) = -24.07

! Template reaction: 1,2_shiftC ! Flux pairs: S(15531), S(15518); ! From training reaction 5 used for cCs(-HC)CJ;CdsJ;C ! Exact match found for rate rule [cCs(-HC)CJ;CdsJ;C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_shiftC S(15531)=S(15518) 1.732000e+12 0.438 22.580

56910.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+4.0	+4.9	+5.5

Arrhenius(A=(4.19389,'m^3/(mol*s)'), n=1.76036, Ea=(36.9738,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.10151511122778119, var=2.139043046412222, Tref=1000.0, N=264, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Sp-4R!H=3R',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Sp-4R!H=3R""")

H298 (kcal/mol) = -20.04
S298 (cal/mol*K) = -36.32
G298 (kcal/mol) = -9.22

! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(15905), S(15531); HCO(17), S(15531); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Sp-4R!H=3R HCO(17)+S(15905)=S(15531) 4.193890e+06 1.760 8.837

57742.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.8	+8.8	+8.8	+8.7

Arrhenius(A=(1.52887e+10,'m^3/(mol*s)'), n=-0.421056, Ea=(2.28341,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.030895812897821735, var=3.1393582276389975, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R""")

H298 (kcal/mol) = -74.53
S298 (cal/mol*K) = -41.64
G298 (kcal/mol) = -62.12

! Template reaction: R_Recombination ! Flux pairs: S(15518), S(16181); CH2Br(453), S(16181); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R CH2Br(453)+S(15518)=S(16181) 1.528870e+16 -0.421 0.546

4083.

⇔

PDepNetwork #69

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.6	+6.0	+5.8	+5.3
log₁₀(k(10 bar)/[mole,m,s])	+3.8	+6.0	+6.2	+6.0

Chebyshev(coeffs=[[10.26,-0.374054,-0.28312,0.0623139],[1.2571,1.55252,-0.0780857,-0.0925589],[-0.279194,0.533521,0.15228,-0.0166282],[-0.334448,0.0220584,0.070025,0.0104966],[-0.15672,-0.0928177,0.0096588,0.013176],[-0.0451867,-0.062835,-0.0111747,0.00659843]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -103.59
S298 (cal/mol*K) = -33.15
G298 (kcal/mol) = -93.71

! PDep reaction: PDepNetwork #69 ! Flux pairs: O(9), S(1301); 2-BTP(1), S(1301); O(9)+2-BTP(1)(+M)=S(1301)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.026e+01 -3.741e-01 -2.831e-01 6.231e-02 / CHEB/ 1.257e+00 1.553e+00 -7.809e-02 -9.256e-02 / CHEB/ -2.792e-01 5.335e-01 1.523e-01 -1.663e-02 / CHEB/ -3.344e-01 2.206e-02 7.003e-02 1.050e-02 / CHEB/ -1.567e-01 -9.282e-02 9.659e-03 1.318e-02 / CHEB/ -4.519e-02 -6.284e-02 -1.117e-02 6.598e-03 /

4235.

⇔

PDepNetwork #225

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-12.4	+1.5	+5.6	+7.3
log₁₀(k(10 bar)/[mole,m,s])	-12.4	+1.6	+6.0	+7.9

Chebyshev(coeffs=[[-10.8928,0.410798,-0.0786,0.00862747],[19.7711,0.720117,-0.123735,0.00926865],[-0.494922,0.483553,-0.0545461,-0.00382244],[-0.332559,0.23572,0.00241802,-0.0093486],[-0.165189,0.0639389,0.0241087,-0.00568318],[-0.0586639,-0.0148882,0.0186617,0.000673749]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -17.41
S298 (cal/mol*K) = 0.93
G298 (kcal/mol) = -17.69

! PDep reaction: PDepNetwork #225 ! Flux pairs: S(161), S(1301); S(161)(+M)=S(1301)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.089e+01 4.108e-01 -7.860e-02 8.627e-03 / CHEB/ 1.977e+01 7.201e-01 -1.237e-01 9.269e-03 / CHEB/ -4.949e-01 4.836e-01 -5.455e-02 -3.822e-03 / CHEB/ -3.326e-01 2.357e-01 2.418e-03 -9.349e-03 / CHEB/ -1.652e-01 6.394e-02 2.411e-02 -5.683e-03 / CHEB/ -5.866e-02 -1.489e-02 1.866e-02 6.737e-04 /

4249.

⇔

PDepNetwork #229

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.7	+7.8	+8.3	+8.0
log₁₀(k(10 bar)/[mole,m,s])	+5.4	+8.3	+9.3	+9.3

Chebyshev(coeffs=[[5.45598,1.77611,-0.0138572,-0.00224519],[2.60887,0.321746,-0.232709,0.0396267],[-0.0100645,0.764275,-0.118581,-0.0308422],[-0.311321,0.337266,0.109163,-0.0326484],[-0.231473,-0.063542,0.0833158,0.0284509],[-0.094689,-0.117018,-0.0165344,0.021542]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -75.08
S298 (cal/mol*K) = -9.38
G298 (kcal/mol) = -72.29

! PDep reaction: PDepNetwork #229 ! Flux pairs: S(200), S(1301); S(200)(+M)=S(1301)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.456e+00 1.776e+00 -1.386e-02 -2.245e-03 / CHEB/ 2.609e+00 3.217e-01 -2.327e-01 3.963e-02 / CHEB/ -1.006e-02 7.643e-01 -1.186e-01 -3.084e-02 / CHEB/ -3.113e-01 3.373e-01 1.092e-01 -3.265e-02 / CHEB/ -2.315e-01 -6.354e-02 8.332e-02 2.845e-02 / CHEB/ -9.469e-02 -1.170e-01 -1.653e-02 2.154e-02 /

59615.

⇔

PDepNetwork #229

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-6.3	+2.9	+5.4	+6.2
log₁₀(k(10 bar)/[mole,m,s])	-6.7	+3.3	+6.1	+7.0

Chebyshev(coeffs=[[-5.51223,0.187802,-0.326882,0.0277215],[12.7074,1.52011,0.12811,-0.0682751],[-0.18634,0.278752,0.130172,0.0126216],[-0.339239,-0.0348162,0.0227091,0.00614009],[-0.236231,-0.0462769,-0.00281565,0.00202262],[-0.109252,-0.0412319,-0.00536278,0.00440505]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 36.45
S298 (cal/mol*K) = 31.39
G298 (kcal/mol) = 27.09

! PDep reaction: PDepNetwork #229 ! Flux pairs: S(200), OH(2); S(200), S(130); S(200)(+M)=OH(2)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.512e+00 1.878e-01 -3.269e-01 2.772e-02 / CHEB/ 1.271e+01 1.520e+00 1.281e-01 -6.828e-02 / CHEB/ -1.863e-01 2.788e-01 1.302e-01 1.262e-02 / CHEB/ -3.392e-01 -3.482e-02 2.271e-02 6.140e-03 / CHEB/ -2.362e-01 -4.628e-02 -2.816e-03 2.023e-03 / CHEB/ -1.093e-01 -4.123e-02 -5.363e-03 4.405e-03 /

59831.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.7	+7.8	+7.8

Arrhenius(A=(7.23e+07,'m^3/(mol*s)'), n=1.69962e-08, Ea=(3.03644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -61.88
S298 (cal/mol*K) = -4.45
G298 (kcal/mol) = -60.56

! Template reaction: Disproportionation ! Flux pairs: S(445), S(379); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+S(445)=CH2O(20)+S(379) 7.230000e+13 0.000 0.726

59847.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+6.0	+6.1	+6.1

Arrhenius(A=(4.56e+08,'m^3/(mol*s)'), n=-0.7, Ea=(10.2428,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -46.83
S298 (cal/mol*K) = -6.40
G298 (kcal/mol) = -44.93

! Template reaction: Disproportionation ! Flux pairs: S(445), S(379); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+S(445)=C2H4(30)+S(379) 4.560000e+14 -0.700 2.448

60174.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+4.5	+4.9	+5.1

Arrhenius(A=(2238.56,'m^3/(mol*s)'), n=0.643297, Ea=(15.428,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_N-4R!H->C_N-4BrClFNOS->S_N-1BrCClHINOPSSi->Cl_1BrCHNO->C_1C-u0_N-4NO->N_Ext-1C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_N-Sp-6R!H-5BrCFINOPSSi',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_N-4R!H->C_N-4BrClFNOS->S_N-1BrCClHINOPSSi->Cl_1BrCHNO->C_1C-u0_N-4NO->N_Ext-1C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_N-Sp-6R!H-5BrCFINOPSSi Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -5.43
S298 (cal/mol*K) = -0.58
G298 (kcal/mol) = -5.26

! Template reaction: H_Abstraction ! Flux pairs: HCO(17), CH2O(20); S(379), S(445); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_N-4R!H->C_N-4BrClFNOS->S_N-1BrCClHINOPSSi->Cl_1BrCHNO->C_1C-u0_N-4NO->N_Ext-1C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_N- ! Sp-6R!H-5BrCFINOPSSi ! Multiplied by reaction path degeneracy 2.0 HCO(17)+S(379)=CH2O(20)+S(445) 2.238560e+09 0.643 3.687

60878.

⇔

PDepNetwork #2989

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-30.5	-6.8	+0.4	+3.7
log₁₀(k(10 bar)/[mole,m,s])	-30.5	-6.5	+1.0	+4.4

Chebyshev(coeffs=[[-28.0268,0.610275,-0.165011,0.0305504],[34.4603,0.713232,-0.0817519,-0.0282123],[-0.632316,0.268186,0.0392117,-0.0295728],[-0.296284,0.0493971,0.0450426,-0.00321942],[-0.119386,-0.0206935,0.0206945,0.00897418],[-0.0442365,-0.0284775,0.00354106,0.00740065]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 111.53
S298 (cal/mol*K) = 40.77
G298 (kcal/mol) = 99.38

! PDep reaction: PDepNetwork #2989 ! Flux pairs: S(1301), OH(2); S(1301), S(130); S(1301)(+M)=OH(2)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.803e+01 6.103e-01 -1.650e-01 3.055e-02 / CHEB/ 3.446e+01 7.132e-01 -8.175e-02 -2.821e-02 / CHEB/ -6.323e-01 2.682e-01 3.921e-02 -2.957e-02 / CHEB/ -2.963e-01 4.940e-02 4.504e-02 -3.219e-03 / CHEB/ -1.194e-01 -2.069e-02 2.069e-02 8.974e-03 / CHEB/ -4.424e-02 -2.848e-02 3.541e-03 7.401e-03 /

60913.

⇔

PDepNetwork #2989

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-62.2	-23.6	-11.1	-5.3
log₁₀(k(10 bar)/[mole,m,s])	-61.2	-22.6	-10.1	-4.3

Chebyshev(coeffs=[[-56.707,1.97816,-0.0149464,-0.0080692],[55.1211,0.0217175,0.0147773,0.00789614],[0.163565,-0.001438,-0.000910827,-0.000423955],[-0.319433,-0.00172606,-0.00118093,-0.000636944],[-0.301232,0.000581958,0.0003797,0.000187785],[-0.166291,-0.000389262,-0.000256825,-0.000129796]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = 159.73
S298 (cal/mol*K) = 45.35
G298 (kcal/mol) = 146.22

! PDep reaction: PDepNetwork #2989 ! Flux pairs: S(1301), O(9); S(1301), S(164); S(1301)(+M)=O(9)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.671e+01 1.978e+00 -1.495e-02 -8.069e-03 / CHEB/ 5.512e+01 2.172e-02 1.478e-02 7.896e-03 / CHEB/ 1.636e-01 -1.438e-03 -9.108e-04 -4.240e-04 / CHEB/ -3.194e-01 -1.726e-03 -1.181e-03 -6.369e-04 / CHEB/ -3.012e-01 5.820e-04 3.797e-04 1.878e-04 / CHEB/ -1.663e-01 -3.893e-04 -2.568e-04 -1.298e-04 /

60937.

⇔

PDepNetwork #3001

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.7	+5.0	+5.5	+5.8
log₁₀(k(10 bar)/[mole,m,s])	+3.7	+5.0	+5.5	+5.8

Chebyshev(coeffs=[[9.99666,-0.00734173,-0.00509305,-0.0028121],[1.83789,0.00115402,0.000798058,0.000438353],[0.147258,-0.000185272,-0.000127865,-6.99946e-05],[0.0229713,0.000386463,0.000267055,0.0001465],[0.00355565,0.000185259,0.000128232,7.05415e-05],[-0.000594492,9.68071e-05,6.70041e-05,3.68565e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #3001 ! Flux pairs: S(1301), S(1301); O2(157), O2(4); O2(157)+S(1301)(+M)=O2(4)+S(1301)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.997e+00 -7.342e-03 -5.093e-03 -2.812e-03 / CHEB/ 1.838e+00 1.154e-03 7.981e-04 4.384e-04 / CHEB/ 1.473e-01 -1.853e-04 -1.279e-04 -6.999e-05 / CHEB/ 2.297e-02 3.865e-04 2.671e-04 1.465e-04 / CHEB/ 3.556e-03 1.853e-04 1.282e-04 7.054e-05 / CHEB/ -5.945e-04 9.681e-05 6.700e-05 3.686e-05 / DUPLICATE

60975.

⇔

PDepNetwork #3000

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.6	+4.9	+5.6	+6.1
log₁₀(k(10 bar)/[mole,m,s])	+3.5	+4.9	+5.6	+6.1

Chebyshev(coeffs=[[9.92465,-0.0759838,-0.0499439,-0.0250896],[2.02163,0.0711382,0.045489,0.0216566],[0.295193,-0.00631504,-0.00312953,-0.000619503],[0.0921084,-0.000922244,-0.000757754,-0.000515877],[0.0311465,0.000269997,0.000158279,5.97381e-05],[0.0104729,0.00014156,0.00010188,5.94105e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))

H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54

! PDep reaction: PDepNetwork #3000 ! Flux pairs: S(1301), S(1301); O2(157), O2(4); O2(157)+S(1301)(+M)=O2(4)+S(1301)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.925e+00 -7.598e-02 -4.994e-02 -2.509e-02 / CHEB/ 2.022e+00 7.114e-02 4.549e-02 2.166e-02 / CHEB/ 2.952e-01 -6.315e-03 -3.130e-03 -6.195e-04 / CHEB/ 9.211e-02 -9.222e-04 -7.578e-04 -5.159e-04 / CHEB/ 3.115e-02 2.700e-04 1.583e-04 5.974e-05 / CHEB/ 1.047e-02 1.416e-04 1.019e-04 5.941e-05 / DUPLICATE